9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C18H19ClFN5O3 — CID 155562789

IUPAC9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1F
InChIInChI=1S/C18H19ClFN5O3/c1-22-15-14(16(26)23(2)18(22)27)25-8-4-7-24(17(25)21-15)9-10-11(19)5-6-12(28-3)13(10)20/h5-6H,4,7-9H2,1-3H3
InChIKeySUHGLLSPECQCGH-UHFFFAOYSA-N
MW407.83 g/mol
LogP1.65
Rot. Bonds3

About 9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 155562789) has the molecular formula C18H19ClFN5O3 and a molecular weight of 407.83 g/mol. Its IUPAC name is 9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID155562789
Molecular FormulaC18H19ClFN5O3
Molecular Weight407.83 g/mol
Exact Mass407.12
IUPAC Name9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1F
InChIInChI=1S/C18H19ClFN5O3/c1-22-15-14(16(26)23(2)18(22)27)25-8-4-7-24(17(25)21-15)9-10-11(19)5-6-12(28-3)13(10)20/h5-6H,4,7-9H2,1-3H3
InChIKeySUHGLLSPECQCGH-UHFFFAOYSA-N
XLogP1.65
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 155562789) is 9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(Cl)c(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1F.
What is the InChIKey of 9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is SUHGLLSPECQCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5O3/c1-22-15-14(16(26)23(2)18(22)27)25-8-4-7-24(17(25)21-15)9-10-11(19)5-6-12(28-3)13(10)20/h5-6H,4,7-9H2,1-3H3.
What are the key properties of 9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 407.83 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 155562789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).