9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C27H29N5O2 — CID 71962805

IUPAC9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC=Cc3ccccc3)c(=O)n2C)cc1C
InChIInChI=1S/C27H29N5O2/c1-18-16-31(22-13-12-19(2)20(3)15-22)26-28-24-23(32(26)17-18)25(33)30(27(34)29(24)4)14-8-11-21-9-6-5-7-10-21/h5-13,15,18H,14,16-17H2,1-4H3
InChIKeyRQGSSKNXCBSWOM-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.01
Rot. Bonds4

About 9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 71962805) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID71962805
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC=Cc3ccccc3)c(=O)n2C)cc1C
InChIInChI=1S/C27H29N5O2/c1-18-16-31(22-13-12-19(2)20(3)15-22)26-28-24-23(32(26)17-18)25(33)30(27(34)29(24)4)14-8-11-21-9-6-5-7-10-21/h5-13,15,18H,14,16-17H2,1-4H3
InChIKeyRQGSSKNXCBSWOM-UHFFFAOYSA-N
XLogP4.01
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-9-(4-fluorophenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40984122
(7R)-3-benzyl-9-(3,4-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40929695
(7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892768
(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51450751
(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51452726
(7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-octyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 98213810
4-methyl-6-phenyl-2-[(E)-3-phenylprop-2-enyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 6228817
(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 30264072
6-(2,5-dimethylphenyl)-4-methyl-2-[(E)-3-phenylprop-2-enyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16626058
3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626394
9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162542
(7R)-3-ethyl-1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51528515

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 71962805) is 9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC=Cc3ccccc3)c(=O)n2C)cc1C.
What is the InChIKey of 9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is RQGSSKNXCBSWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-18-16-31(22-13-12-19(2)20(3)15-22)26-28-24-23(32(26)17-18)25(33)30(27(34)29(24)4)14-8-11-21-9-6-5-7-10-21/h5-13,15,18H,14,16-17H2,1-4H3.
What are the key properties of 9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 455.56 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 71962805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).