9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C25H31N5O4 — CID 78371062

IUPAC9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CCCN3C4C(=O)N(Cc5ccc(C)cc5)C(=O)N(C)C4NC23)c(OC)c1
InChIInChI=1S/C25H31N5O4/c1-16-6-8-17(9-7-16)15-30-23(31)21-22(27(2)25(30)32)26-24-28(12-5-13-29(21)24)19-11-10-18(33-3)14-20(19)34-4/h6-11,14,21-22,24,26H,5,12-13,15H2,1-4H3
InChIKeyQILSSIWAZQNULY-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.20
Rot. Bonds5

About 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 78371062) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID78371062
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CCCN3C4C(=O)N(Cc5ccc(C)cc5)C(=O)N(C)C4NC23)c(OC)c1
InChIInChI=1S/C25H31N5O4/c1-16-6-8-17(9-7-16)15-30-23(31)21-22(27(2)25(30)32)26-24-28(12-5-13-29(21)24)19-11-10-18(33-3)14-20(19)34-4/h6-11,14,21-22,24,26H,5,12-13,15H2,1-4H3
InChIKeyQILSSIWAZQNULY-UHFFFAOYSA-N
XLogP2.20
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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

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Related Compounds

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
9-(4-ethylphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78379225
methyl 2-[9-(2,5-dimethoxyphenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate
CID 73328587
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
3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73328884
3-benzyl-9-(3,5-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78335244
3-[(2-fluorophenyl)methyl]-9-(2-methoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78305178
9-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78369525
3-[(4-chlorophenyl)methyl]-1-methyl-9-(3-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78334701
9-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78336270
3-[(2,4-dichlorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78315614
9-(3-chloro-4-methoxyphenyl)-1-methyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78415661

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 78371062) is 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2CCCN3C4C(=O)N(Cc5ccc(C)cc5)C(=O)N(C)C4NC23)c(OC)c1.
What is the InChIKey of 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is QILSSIWAZQNULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-16-6-8-17(9-7-16)15-30-23(31)21-22(27(2)25(30)32)26-24-28(12-5-13-29(21)24)19-11-10-18(33-3)14-20(19)34-4/h6-11,14,21-22,24,26H,5,12-13,15H2,1-4H3.
What are the key properties of 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 465.55 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 78371062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).