6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one

C12H12ClN3O — CID 135932587

IUPAC6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCCC2)nc2ccc(Cl)cc12
InChIInChI=1S/C12H12ClN3O/c13-8-3-4-10-9(7-8)11(17)15-12(14-10)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H,14,15,17)
InChIKeyQWQKCUMJMVGHHC-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.18
Rot. Bonds1

About 6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one

6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one (PubChem CID 135932587) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one
PubChem CID135932587
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCCC2)nc2ccc(Cl)cc12
InChIInChI=1S/C12H12ClN3O/c13-8-3-4-10-9(7-8)11(17)15-12(14-10)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H,14,15,17)
InChIKeyQWQKCUMJMVGHHC-UHFFFAOYSA-N
XLogP2.18
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one (CID 135932587) is 6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one is O=c1[nH]c(N2CCCC2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one?
The InChIKey is QWQKCUMJMVGHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-8-3-4-10-9(7-8)11(17)15-12(14-10)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H,14,15,17).
What are the key properties of 6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one?
6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one has a molecular weight of 249.70 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one is sourced from PubChem (CID 135932587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).