(7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C18H21N5O3 — CID 7006262

IUPAC(7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C18H21N5O3/c1-11-9-22(12-5-7-13(26-4)8-6-12)17-19-15-14(23(17)10-11)16(24)21(3)18(25)20(15)2/h5-8,11H,9-10H2,1-4H3/t11-/m0/s1
InChIKeyLSNKXLPMCRXDBQ-NSHDSACASA-N
MW355.40 g/mol
LogP1.23
Rot. Bonds2

About (7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 7006262) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID7006262
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C18H21N5O3/c1-11-9-22(12-5-7-13(26-4)8-6-12)17-19-15-14(23(17)10-11)16(24)21(3)18(25)20(15)2/h5-8,11H,9-10H2,1-4H3/t11-/m0/s1
InChIKeyLSNKXLPMCRXDBQ-NSHDSACASA-N
XLogP1.23
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

9-(4-methoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3397508
(7S)-9-(4-methoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7008904
9-(4-chlorophenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3624660
(7R)-1,3,7-trimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 940926
9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16620558
(7S)-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 943195
ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 5172089
9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162535
(7R)-9-(4-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40929688
(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
(7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011129
(7S)-9-(2-methoxy-5-methylphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7586007

Frequently Asked Questions

What is the IUPAC name of (7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 7006262) is (7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1.
What is the InChIKey of (7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is LSNKXLPMCRXDBQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H21N5O3/c1-11-9-22(12-5-7-13(26-4)8-6-12)17-19-15-14(23(17)10-11)16(24)21(3)18(25)20(15)2/h5-8,11H,9-10H2,1-4H3/t11-/m0/s1.
What are the key properties of (7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 355.40 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 7006262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).