(4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone

C13H12ClN3O — CID 11961747

IUPAC(4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc2c(Cl)ncnc2c1)N1CCCC1
InChIInChI=1S/C13H12ClN3O/c14-12-10-4-3-9(7-11(10)15-8-16-12)13(18)17-5-1-2-6-17/h3-4,7-8H,1-2,5-6H2
InChIKeyVBKMFVSMFVUMMT-UHFFFAOYSA-N
MW261.71 g/mol
LogP2.52
Rot. Bonds1

About (4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone

(4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone (PubChem CID 11961747) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is (4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone
PubChem CID11961747
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name(4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc2c(Cl)ncnc2c1)N1CCCC1
InChIInChI=1S/C13H12ClN3O/c14-12-10-4-3-9(7-11(10)15-8-16-12)13(18)17-5-1-2-6-17/h3-4,7-8H,1-2,5-6H2
InChIKeyVBKMFVSMFVUMMT-UHFFFAOYSA-N
XLogP2.52
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone (CID 11961747) is (4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone is O=C(c1ccc2c(Cl)ncnc2c1)N1CCCC1.
What is the InChIKey of (4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is VBKMFVSMFVUMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c14-12-10-4-3-9(7-11(10)15-8-16-12)13(18)17-5-1-2-6-17/h3-4,7-8H,1-2,5-6H2.
What are the key properties of (4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone?
(4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 261.71 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloroquinazolin-7-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 11961747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).