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

C17H17ClFN5O2 — CID 155541262

IUPAC9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2F)n(C)c1=O
InChIInChI=1S/C17H17ClFN5O2/c1-21-14-13(15(25)22(2)17(21)26)24-7-3-6-23(16(24)20-14)9-10-4-5-11(18)8-12(10)19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyPAVLNBCAIDCSJT-UHFFFAOYSA-N
MW377.81 g/mol
LogP1.64
Rot. Bonds2

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

9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 155541262) has the molecular formula C17H17ClFN5O2 and a molecular weight of 377.81 g/mol. Its IUPAC name is 9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID155541262
Molecular FormulaC17H17ClFN5O2
Molecular Weight377.81 g/mol
Exact Mass377.11
IUPAC Name9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2F)n(C)c1=O
InChIInChI=1S/C17H17ClFN5O2/c1-21-14-13(15(25)22(2)17(21)26)24-7-3-6-23(16(24)20-14)9-10-4-5-11(18)8-12(10)19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyPAVLNBCAIDCSJT-UHFFFAOYSA-N
XLogP1.64
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 155541262) is 9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2F)n(C)c1=O.
What is the InChIKey of 9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is PAVLNBCAIDCSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2/c1-21-14-13(15(25)22(2)17(21)26)24-7-3-6-23(16(24)20-14)9-10-4-5-11(18)8-12(10)19/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 377.81 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 155541262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).