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

C26H29N5O4 — CID 51464613

IUPAC(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1
InChIInChI=1S/C26H29N5O4/c1-16-6-8-18(9-7-16)15-31-24(32)22-23(28(3)26(31)33)27-25-29(13-17(2)14-30(22)25)20-11-10-19(34-4)12-21(20)35-5/h6-12,17H,13-15H2,1-5H3/t17-/m1/s1
InChIKeyKQHRWHSAAATQIT-QGZVFWFLSA-N
MW475.55 g/mol
LogP3.06
Rot. Bonds5

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

(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 51464613) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID51464613
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1
InChIInChI=1S/C26H29N5O4/c1-16-6-8-18(9-7-16)15-31-24(32)22-23(28(3)26(31)33)27-25-29(13-17(2)14-30(22)25)20-11-10-19(34-4)12-21(20)35-5/h6-12,17H,13-15H2,1-5H3/t17-/m1/s1
InChIKeyKQHRWHSAAATQIT-QGZVFWFLSA-N
XLogP3.06
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4907452
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
(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51464610
(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
2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4887474
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-(3,5-dimethylphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4039971
3-benzyl-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3454296
(7S)-3-[(4-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41000366
9-(3-methoxyphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3744171
(7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51453454

Frequently Asked Questions

What is the IUPAC name of (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 51464613) is (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1.
What is the InChIKey of (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is KQHRWHSAAATQIT-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-16-6-8-18(9-7-16)15-31-24(32)22-23(28(3)26(31)33)27-25-29(13-17(2)14-30(22)25)20-11-10-19(34-4)12-21(20)35-5/h6-12,17H,13-15H2,1-5H3/t17-/m1/s1.
What are the key properties of (7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 475.55 g/mol, XLogP of 3.06, 5 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-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 51464613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).