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

C25H29N5O2 — CID 156593073

IUPAC1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccccc1N1CCCN2C3C(=O)N(C/C=C/c4ccccc4)C(=O)N(C)C3NC12
InChIInChI=1S/C25H29N5O2/c1-18-10-6-7-14-20(18)28-16-9-17-29-21-22(26-24(28)29)27(2)25(32)30(23(21)31)15-8-13-19-11-4-3-5-12-19/h3-8,10-14,21-22,24,26H,9,15-17H2,1-2H3/b13-8+
InChIKeyQVDIQFUJMFKJBQ-MDWZMJQESA-N
MW431.54 g/mol
LogP2.70
Rot. Bonds4

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

1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 156593073) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID156593073
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccccc1N1CCCN2C3C(=O)N(C/C=C/c4ccccc4)C(=O)N(C)C3NC12
InChIInChI=1S/C25H29N5O2/c1-18-10-6-7-14-20(18)28-16-9-17-29-21-22(26-24(28)29)27(2)25(32)30(23(21)31)15-8-13-19-11-4-3-5-12-19/h3-8,10-14,21-22,24,26H,9,15-17H2,1-2H3/b13-8+
InChIKeyQVDIQFUJMFKJBQ-MDWZMJQESA-N
XLogP2.70
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-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-[(2-chlorophenyl)methyl]-9-(2,3-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73283824
9-(5-chloro-2-methylphenyl)-1-methyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73284207
1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78211401
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
3,9-dimethyl-1-[(E)-3-phenylprop-2-enyl]-7-propyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 156593397
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-ethyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78453420
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
1-methyl-9-(3-methylphenyl)-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78356980
1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78203108
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
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 156593073) is 1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccccc1N1CCCN2C3C(=O)N(C/C=C/c4ccccc4)C(=O)N(C)C3NC12.
What is the InChIKey of 1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is QVDIQFUJMFKJBQ-MDWZMJQESA-N. The full InChI is InChI=1S/C25H29N5O2/c1-18-10-6-7-14-20(18)28-16-9-17-29-21-22(26-24(28)29)27(2)25(32)30(23(21)31)15-8-13-19-11-4-3-5-12-19/h3-8,10-14,21-22,24,26H,9,15-17H2,1-2H3/b13-8+.
What are the key properties of 1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 431.54 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-(2-methylphenyl)-3-[(E)-3-phenylprop-2-enyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 156593073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).