3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione

C17H30N6O2 — CID 10269345

IUPAC3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
SMILESC[C@H](CCCCN1C(=O)C2C(NC3=NCCCN32)N(C)C1=O)N(C)C
InChIInChI=1S/C17H30N6O2/c1-12(20(2)3)8-5-6-10-23-15(24)13-14(21(4)17(23)25)19-16-18-9-7-11-22(13)16/h12-14H,5-11H2,1-4H3,(H,18,19)/t12-,13?,14?/m1/s1
InChIKeyVPCZQCKMNLWBOQ-IYXRBSQSSA-N
MW350.47 g/mol
LogP0.36
Rot. Bonds6

About 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione

3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione (PubChem CID 10269345) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
PubChem CID10269345
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
SMILESC[C@H](CCCCN1C(=O)C2C(NC3=NCCCN32)N(C)C1=O)N(C)C
InChIInChI=1S/C17H30N6O2/c1-12(20(2)3)8-5-6-10-23-15(24)13-14(21(4)17(23)25)19-16-18-9-7-11-22(13)16/h12-14H,5-11H2,1-4H3,(H,18,19)/t12-,13?,14?/m1/s1
InChIKeyVPCZQCKMNLWBOQ-IYXRBSQSSA-N
XLogP0.36
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-Butyl-3-ethyl-8-hydroxy-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 4072727
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
(8aR)-2-cyclohexyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
CID 7161702
7-cyclohexyl-1,3,4-trimethyl-8-piperazin-1-yl-5H-purine-2,6-dione
CID 70129820
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
CID 136477558
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide
CID 142689784
2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone
CID 167126985
2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone
CID 167126987
(8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
CID 167356836
2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
CID 167356950

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione (CID 10269345) is 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione is C[C@H](CCCCN1C(=O)C2C(NC3=NCCCN32)N(C)C1=O)N(C)C.
What is the InChIKey of 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is VPCZQCKMNLWBOQ-IYXRBSQSSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-12(20(2)3)8-5-6-10-23-15(24)13-14(21(4)17(23)25)19-16-18-9-7-11-22(13)16/h12-14H,5-11H2,1-4H3,(H,18,19)/t12-,13?,14?/m1/s1.
What are the key properties of 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione?
3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 350.47 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 10269345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).