(7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C18H20ClN5O3 — CID 7585983

IUPAC(7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)cc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C18H20ClN5O3/c1-10-8-23(12-7-11(19)5-6-13(12)27-4)17-20-15-14(24(17)9-10)16(25)22(3)18(26)21(15)2/h5-7,10H,8-9H2,1-4H3/t10-/m0/s1
InChIKeySASUFIPZFCQXKC-JTQLQIEISA-N
MW389.84 g/mol
LogP1.88
Rot. Bonds2

About (7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 7585983) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is (7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID7585983
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name(7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)cc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C18H20ClN5O3/c1-10-8-23(12-7-11(19)5-6-13(12)27-4)17-20-15-14(24(17)9-10)16(25)22(3)18(26)21(15)2/h5-7,10H,8-9H2,1-4H3/t10-/m0/s1
InChIKeySASUFIPZFCQXKC-JTQLQIEISA-N
XLogP1.88
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(7S)-9-(2-methoxy-5-methylphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7586007
9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162535
9-(4-chlorophenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3624660
(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
(7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7006262
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
methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 6484573
2-[(7R)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
CID 7586036
3-[(2-fluorophenyl)methyl]-9-(2-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4906537
(7R)-1,3,7-trimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 940926
(7R)-9-(2-methoxyphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51464581
(7R)-3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106423

Frequently Asked Questions

What is the IUPAC name of (7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 7585983) is (7S)-9-(5-chloro-2-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-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(Cl)cc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C.
What is the InChIKey of (7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is SASUFIPZFCQXKC-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-10-8-23(12-7-11(19)5-6-13(12)27-4)17-20-15-14(24(17)9-10)16(25)22(3)18(26)21(15)2/h5-7,10H,8-9H2,1-4H3/t10-/m0/s1.
What are the key properties of (7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 389.84 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 7585983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).