9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C23H35N5O3 — CID 73328603

IUPAC9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCCN1C(=O)C2C(NC3N(c4cc(C)ccc4OC)CC(C)CN23)N(C)C1=O
InChIInChI=1S/C23H35N5O3/c1-6-7-8-11-26-21(29)19-20(25(4)23(26)30)24-22-27(13-16(3)14-28(19)22)17-12-15(2)9-10-18(17)31-5/h9-10,12,16,19-20,22,24H,6-8,11,13-14H2,1-5H3
InChIKeyVAWXXYFUMOQZPI-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.43
Rot. Bonds6

About 9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 73328603) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID73328603
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Name9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCCN1C(=O)C2C(NC3N(c4cc(C)ccc4OC)CC(C)CN23)N(C)C1=O
InChIInChI=1S/C23H35N5O3/c1-6-7-8-11-26-21(29)19-20(25(4)23(26)30)24-22-27(13-16(3)14-28(19)22)17-12-15(2)9-10-18(17)31-5/h9-10,12,16,19-20,22,24H,6-8,11,13-14H2,1-5H3
InChIKeyVAWXXYFUMOQZPI-UHFFFAOYSA-N
XLogP2.43
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73328601
3-butyl-9-(2-methoxy-5-methylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78508121
9-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73328599
3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78377099
3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78332429
9-(5-chloro-2-methylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74687675
9-(4-chlorophenyl)-1,7-dimethyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78327970
3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74747218
1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78348491
9-(3-methoxyphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 75653500
3-(3-hydroxypropyl)-1,7-dimethyl-9-phenyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73276729
1,7-dimethyl-9-(3-methylphenyl)-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74732686

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 73328603) is 9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is CCCCCN1C(=O)C2C(NC3N(c4cc(C)ccc4OC)CC(C)CN23)N(C)C1=O.
What is the InChIKey of 9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is VAWXXYFUMOQZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-6-7-8-11-26-21(29)19-20(25(4)23(26)30)24-22-27(13-16(3)14-28(19)22)17-12-15(2)9-10-18(17)31-5/h9-10,12,16,19-20,22,24H,6-8,11,13-14H2,1-5H3.
What are the key properties of 9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 429.57 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 73328603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).