5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine

C48H56ClN17O4 — CID 158304885

IUPAC5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1.COc1cc(Cc2cnc(N)nc2N)cc(CO)c1CO.Cc1cccc(Nc2cc(N)nc(N)n2)c1.Nc1cc(Oc2ccccc2)nc(N)n1
InChIInChI=1S/C14H18N4O3.C13H15ClN4.C11H13N5.C10H10N4O/c1-21-12-4-8(3-10(6-19)11(12)7-20)2-9-5-17-14(16)18-13(9)15;1-2-11-10(12(15)18-13(16)17-11)7-8-3-5-9(14)6-4-8;1-7-3-2-4-8(5-7)14-10-6-9(12)15-11(13)16-10;11-8-6-9(14-10(12)13-8)15-7-4-2-1-3-5-7/h3-5,19-20H,2,6-7H2,1H3,(H4,15,16,17,18);3-6H,2,7H2,1H3,(H4,15,16,17,18);2-6H,1H3,(H5,12,13,14,15,16);1-6H,(H4,11,12,13,14)
InChIKeyGMYMEZZMENPNAY-UHFFFAOYSA-N
MW970.54 g/mol
LogP5.80
Rot. Bonds12

About 5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine

5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine (PubChem CID 158304885) has the molecular formula C48H56ClN17O4 and a molecular weight of 970.54 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine
PubChem CID158304885
Molecular FormulaC48H56ClN17O4
Molecular Weight970.54 g/mol
Exact Mass969.44
IUPAC Name5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1.COc1cc(Cc2cnc(N)nc2N)cc(CO)c1CO.Cc1cccc(Nc2cc(N)nc(N)n2)c1.Nc1cc(Oc2ccccc2)nc(N)n1
InChIInChI=1S/C14H18N4O3.C13H15ClN4.C11H13N5.C10H10N4O/c1-21-12-4-8(3-10(6-19)11(12)7-20)2-9-5-17-14(16)18-13(9)15;1-2-11-10(12(15)18-13(16)17-11)7-8-3-5-9(14)6-4-8;1-7-3-2-4-8(5-7)14-10-6-9(12)15-11(13)16-10;11-8-6-9(14-10(12)13-8)15-7-4-2-1-3-5-7/h3-5,19-20H,2,6-7H2,1H3,(H4,15,16,17,18);3-6H,2,7H2,1H3,(H4,15,16,17,18);2-6H,1H3,(H5,12,13,14,15,16);1-6H,(H4,11,12,13,14)
InChIKeyGMYMEZZMENPNAY-UHFFFAOYSA-N
XLogP5.80
TPSA382.23 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500970.54
LogP ≤ 55.80
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Analyze 5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine with MolForge

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Related Compounds

4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxypyridin-3-yl]-N-methylpyrimidin-2-amine;6-methyl-5-[3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl]oxy-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine
CID 157059233
3-chloro-5-methyl-2-propan-2-ylpyridine;2-(difluoromethyl)-4-methyl-1-propan-2-ylbenzene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;4-ethoxy-1-propan-2-yl-2-(trifluoromethyl)benzene;2-ethyl-6-methyl-3-propan-2-ylpyridine;4-methoxy-1-propan-2-yl-2-(trifluoromethyl)benzene;6-methyl-3-propan-2-ylpyridin-2-amine;5-methyl-2-propan-2-ylpyridine;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;6-methyl-3-propan-2-yl-2-(trifluoromethyl)pyridine;1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylaniline;N,N,2-trimethyl-5-propan-2-ylpyridin-4-amine;N,N,6-trimethyl-5-propan-2-ylpyridin-2-amine
CID 161564391
4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxypyridin-3-yl]-1-methyl-2H-pyrimidin-2-amine;6-methyl-5-[3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl]oxy-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine
CID 161151808
2-chloro-4-[(4-methylnaphthalen-1-yl)oxymethyl]pyridine;6-ethyl-N-[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]pyrazin-2-amine;5-ethylpyridin-3-amine
CID 157053971
(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaene;(16E)-22-methoxy-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16E)-20-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-19-oxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaene
CID 157267728
4-Chloro-2-methylpyrimidine;(2-chloro-3-pyridinyl)boronic acid;4-(2-chloro-3-pyridinyl)-2-methylpyrimidine;6-methyl-5-[[3-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]naphthalen-1-amine
CID 157521907
2-(4-tert-butylphenyl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine;2-(4-tert-butylphenyl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine;2-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-4,6-dimethyl-5-propan-2-ylpyrimidine;5-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)-1,1-dimethyl-2,3-dihydroindene-4,6-diol;6-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)-3,3-dimethyl-1,2-dihydroinden-5-ol
CID 157655192
1-butan-2-yl-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;bis(1-cyclopropyl-2-propan-2-ylbenzene);3-cyclopropyl-4-propan-2-ylpyridine;1,4-dimethyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)pyrimidine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-4-(2-methylpropyl)benzene;1-methoxy-2-propan-2-ylbenzene;3-methylbutan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;5-methyl-4-propan-2-ylpyrimidine;N-propan-2-ylaniline;propan-2-yloxybenzene
CID 158304315
[3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
CID 158305856
4-[3-(4-chlorophenyl)propyl]-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-(2-phenylpropyl)pyrimidine-2,4-diamine;4-(2,3-dimethylphenyl)-6-(3-pyridin-2-ylpropyl)pyrimidin-2-amine
CID 159109182
5-(6-Chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159438506
4-[3-(4-chlorophenyl)propyl]-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-(2-phenoxyethyl)pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-(2-phenylpropyl)pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine;4-(2,3-dimethylphenyl)-6-(3-pyridin-2-ylpropyl)pyrimidin-2-amine
CID 159683962

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine (CID 158304885) is 5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1.COc1cc(Cc2cnc(N)nc2N)cc(CO)c1CO.Cc1cccc(Nc2cc(N)nc(N)n2)c1.Nc1cc(Oc2ccccc2)nc(N)n1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine?
The InChIKey is GMYMEZZMENPNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3.C13H15ClN4.C11H13N5.C10H10N4O/c1-21-12-4-8(3-10(6-19)11(12)7-20)2-9-5-17-14(16)18-13(9)15;1-2-11-10(12(15)18-13(16)17-11)7-8-3-5-9(14)6-4-8;1-7-3-2-4-8(5-7)14-10-6-9(12)15-11(13)16-10;11-8-6-9(14-10(12)13-8)15-7-4-2-1-3-5-7/h3-5,19-20H,2,6-7H2,1H3,(H4,15,16,17,18);3-6H,2,7H2,1H3,(H4,15,16,17,18);2-6H,1H3,(H5,12,13,14,15,16);1-6H,(H4,11,12,13,14).
What are the key properties of 5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine?
5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine has a molecular weight of 970.54 g/mol, XLogP of 5.80, 12 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-6-ethylpyrimidine-2,4-diamine;[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;4-N-(3-methylphenyl)pyrimidine-2,4,6-triamine;6-phenoxypyrimidine-2,4-diamine is sourced from PubChem (CID 158304885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).