(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C27H31N5O4 — CID 41106421

IUPAC(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c(OC)c1
InChIInChI=1S/C27H31N5O4/c1-18-16-31(21-13-12-20(35-3)15-22(21)36-4)26-28-24-23(32(26)17-18)25(33)30(27(34)29(24)2)14-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,18H,8,11,14,16-17H2,1-4H3/t18-/m1/s1
InChIKeyPLIVQPWCABNVKI-GOSISDBHSA-N
MW489.58 g/mol
LogP3.33
Rot. Bonds7

About (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41106421) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID41106421
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c(OC)c1
InChIInChI=1S/C27H31N5O4/c1-18-16-31(21-13-12-20(35-3)15-22(21)36-4)26-28-24-23(32(26)17-18)25(33)30(27(34)29(24)2)14-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,18H,8,11,14,16-17H2,1-4H3/t18-/m1/s1
InChIKeyPLIVQPWCABNVKI-GOSISDBHSA-N
XLogP3.33
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

(7R)-3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106423
6-(2,4-dimethoxyphenyl)-4-methyl-2-(3-phenylpropyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 666926
(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51464610
2-[(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
CID 41434383
(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51464613
(7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41003529
3-benzyl-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3454296
(7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7585997
9-(2-methoxyphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626973
9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 6497140
(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
3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 6485463

Frequently Asked Questions

What is the IUPAC name of (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41106421) is (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c(OC)c1.
What is the InChIKey of (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is PLIVQPWCABNVKI-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-18-16-31(21-13-12-20(35-3)15-22(21)36-4)26-28-24-23(32(26)17-18)25(33)30(27(34)29(24)2)14-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,18H,8,11,14,16-17H2,1-4H3/t18-/m1/s1.
What are the key properties of (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 489.58 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41106421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).