2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one

C15H12ClN3O2 — CID 135713751

IUPAC2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one
SMILESCOc1ccc(Nc2nc3ccccc3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C15H12ClN3O2/c1-21-13-7-6-9(8-11(13)16)17-15-18-12-5-3-2-4-10(12)14(20)19-15/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyBOUVLRQEUYKSPK-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.33
Rot. Bonds3

About 2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one

2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one (PubChem CID 135713751) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one
PubChem CID135713751
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one
SMILESCOc1ccc(Nc2nc3ccccc3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C15H12ClN3O2/c1-21-13-7-6-9(8-11(13)16)17-15-18-12-5-3-2-4-10(12)14(20)19-15/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyBOUVLRQEUYKSPK-UHFFFAOYSA-N
XLogP3.33
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one (CID 135713751) is 2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one is COc1ccc(Nc2nc3ccccc3c(=O)[nH]2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one?
The InChIKey is BOUVLRQEUYKSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-21-13-7-6-9(8-11(13)16)17-15-18-12-5-3-2-4-10(12)14(20)19-15/h2-8H,1H3,(H2,17,18,19,20).
What are the key properties of 2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one?
2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one has a molecular weight of 301.73 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyanilino)-3H-quinazolin-4-one is sourced from PubChem (CID 135713751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).