3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one

C24H17ClN4O — CID 10070304

IUPAC3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one
SMILESCn1cccc1-c1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H17ClN4O/c1-28-14-4-7-21(28)16-8-10-17(11-9-16)23-27-20-6-3-2-5-19(20)24(30)29(23)22-13-12-18(25)15-26-22/h2-15H,1H3
InChIKeyKACIJILPHFEMED-UHFFFAOYSA-N
MW412.88 g/mol
LogP5.11
Rot. Bonds3

About 3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one

3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one (PubChem CID 10070304) has the molecular formula C24H17ClN4O and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one
PubChem CID10070304
Molecular FormulaC24H17ClN4O
Molecular Weight412.88 g/mol
Exact Mass412.11
IUPAC Name3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one
SMILESCn1cccc1-c1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H17ClN4O/c1-28-14-4-7-21(28)16-8-10-17(11-9-16)23-27-20-6-3-2-5-19(20)24(30)29(23)22-13-12-18(25)15-26-22/h2-15H,1H3
InChIKeyKACIJILPHFEMED-UHFFFAOYSA-N
XLogP5.11
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one (CID 10070304) is 3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one is Cn1cccc1-c1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cn2)cc1.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one?
The InChIKey is KACIJILPHFEMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O/c1-28-14-4-7-21(28)16-8-10-17(11-9-16)23-27-20-6-3-2-5-19(20)24(30)29(23)22-13-12-18(25)15-26-22/h2-15H,1H3.
What are the key properties of 3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one?
3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one has a molecular weight of 412.88 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-2-[4-(1-methylpyrrol-2-yl)phenyl]quinazolin-4-one is sourced from PubChem (CID 10070304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).