9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C25H31N5O3 — CID 78202864

IUPAC9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CC(C)CN3C4C(=O)N(CCc5ccccc5)C(=O)N(C)C4NC23)cc1
InChIInChI=1S/C25H31N5O3/c1-17-15-29(19-9-11-20(33-3)12-10-19)24-26-22-21(30(24)16-17)23(31)28(25(32)27(22)2)14-13-18-7-5-4-6-8-18/h4-12,17,21-22,24,26H,13-16H2,1-3H3
InChIKeyLJIHEXXDQUNGDI-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.17
Rot. Bonds5

About 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 78202864) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID78202864
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CC(C)CN3C4C(=O)N(CCc5ccccc5)C(=O)N(C)C4NC23)cc1
InChIInChI=1S/C25H31N5O3/c1-17-15-29(19-9-11-20(33-3)12-10-19)24-26-22-21(30(24)16-17)23(31)28(25(32)27(22)2)14-13-18-7-5-4-6-8-18/h4-12,17,21-22,24,26H,13-16H2,1-3H3
InChIKeyLJIHEXXDQUNGDI-UHFFFAOYSA-N
XLogP2.17
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[(4-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74680755
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
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
3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74717096
7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74686361
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
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-(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-(4-chlorophenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73280898
3,9-dibenzyl-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73283950
9-(4-bromophenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 156590224

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 78202864) is 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2CC(C)CN3C4C(=O)N(CCc5ccccc5)C(=O)N(C)C4NC23)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is LJIHEXXDQUNGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17-15-29(19-9-11-20(33-3)12-10-19)24-26-22-21(30(24)16-17)23(31)28(25(32)27(22)2)14-13-18-7-5-4-6-8-18/h4-12,17,21-22,24,26H,13-16H2,1-3H3.
What are the key properties of 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 449.56 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 78202864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).