4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane

C111H166N38O6 — CID 158993829

IUPAC4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane
SMILESC.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(CC)cc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(CC)cc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(CC)cc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1cccc(CC)c1)C(=O)C2.N.N.N.N.N.N
InChIInChI=1S/4C19H25N5O.2C17H22N6O.CH4.6H3N/c3*1-3-5-10-21-19-22-17(20)15-11-16(25)24(18(15)23-19)12-14-8-6-13(4-2)7-9-14;1-3-5-9-21-19-22-17(20)15-11-16(25)24(18(15)23-19)12-14-8-6-7-13(4-2)10-14;2*1-3-4-7-19-17-21-15(18)13-8-14(24)23(16(13)22-17)10-12-6-5-11(2)20-9-12;;;;;;;/h3*6-9H,3-5,10-12H2,1-2H3,(H3,20,21,22,23);6-8,10H,3-5,9,11-12H2,1-2H3,(H3,20,21,22,23);2*5-6,9H,3-4,7-8,10H2,1-2H3,(H3,18,19,21,22);1H4;6*1H3
InChIKeyWEAOBADJTZGZBV-UHFFFAOYSA-N
MW2128.81 g/mol
LogP17.43
Rot. Bonds40

About 4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane

4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane (PubChem CID 158993829) has the molecular formula C111H166N38O6 and a molecular weight of 2128.81 g/mol. Its IUPAC name is 4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane.

Molecular Properties

Compound Name4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane
PubChem CID158993829
Molecular FormulaC111H166N38O6
Molecular Weight2128.81 g/mol
Exact Mass2127.39
IUPAC Name4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane
SMILESC.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(CC)cc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(CC)cc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(CC)cc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1cccc(CC)c1)C(=O)C2.N.N.N.N.N.N
InChIInChI=1S/4C19H25N5O.2C17H22N6O.CH4.6H3N/c3*1-3-5-10-21-19-22-17(20)15-11-16(25)24(18(15)23-19)12-14-8-6-13(4-2)7-9-14;1-3-5-9-21-19-22-17(20)15-11-16(25)24(18(15)23-19)12-14-8-6-7-13(4-2)10-14;2*1-3-4-7-19-17-21-15(18)13-8-14(24)23(16(13)22-17)10-12-6-5-11(2)20-9-12;;;;;;;/h3*6-9H,3-5,10-12H2,1-2H3,(H3,20,21,22,23);6-8,10H,3-5,9,11-12H2,1-2H3,(H3,20,21,22,23);2*5-6,9H,3-4,7-8,10H2,1-2H3,(H3,18,19,21,22);1H4;6*1H3
InChIKeyWEAOBADJTZGZBV-UHFFFAOYSA-N
XLogP17.43
TPSA740.62 Ų
H-Bond Donors18
H-Bond Acceptors38
Rotatable Bonds40
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002128.81
LogP ≤ 517.43
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane with MolForge

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Related Compounds

4-{4-[1-(2-dimethylamino-ethyl)-4-(4-fluoro-3-trifluoromethyl-phenyl)-1H-imidazol-2-yl]piperidin-1-yl}-5,7-dihydro-pyrrolo[2,3-d]-pyrimidin-6-one hemihydrate
CID 87330609
6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-phenylethyl)pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine
CID 157265952
bis((E)-4-(dimethylamino)-N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;bis(N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide)
CID 157535380
8-Benzyl-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(2-pyrimidin-5-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one
CID 157592768
methane;7-[[4-[1-methyl-5-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[3-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide;N-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide
CID 157663295
2-[(2R,5R)-2-[(2-chloroimidazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(2,4-dimethylimidazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(imidazol-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[2-(trifluoromethyl)imidazol-1-yl]methyl]piperazin-1-yl]ethanone
CID 157670004
7-azabicyclo[2.2.1]heptane;7-[[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(4-ethylphenyl)methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-methoxybutoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxypropoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157681169
(3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157841938
2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pyrrolidin-1-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158064534
2-[2-[ethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158113581
(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one
CID 158361878
1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one
CID 158435253

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane?
The IUPAC name of 4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane (CID 158993829) is 4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane.
What is the SMILES notation for 4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane?
The canonical SMILES for 4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane is C.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(CC)cc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(CC)cc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(CC)cc1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1cccc(CC)c1)C(=O)C2.N.N.N.N.N.N.
What is the InChIKey of 4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane?
The InChIKey is WEAOBADJTZGZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H25N5O.2C17H22N6O.CH4.6H3N/c3*1-3-5-10-21-19-22-17(20)15-11-16(25)24(18(15)23-19)12-14-8-6-13(4-2)7-9-14;1-3-5-9-21-19-22-17(20)15-11-16(25)24(18(15)23-19)12-14-8-6-7-13(4-2)10-14;2*1-3-4-7-19-17-21-15(18)13-8-14(24)23(16(13)22-17)10-12-6-5-11(2)20-9-12;;;;;;;/h3*6-9H,3-5,10-12H2,1-2H3,(H3,20,21,22,23);6-8,10H,3-5,9,11-12H2,1-2H3,(H3,20,21,22,23);2*5-6,9H,3-4,7-8,10H2,1-2H3,(H3,18,19,21,22);1H4;6*1H3.
What are the key properties of 4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane?
4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane has a molecular weight of 2128.81 g/mol, XLogP of 17.43, 40 rotatable bonds, 18 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;methane is sourced from PubChem (CID 158993829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).