6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one

C19H16ClN3O — CID 135513923

IUPAC6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O/c1-3-10-23(16-7-5-15(20)6-8-16)12-14-4-9-18-17(11-14)19(24)22-13(2)21-18/h1,4-9,11H,10,12H2,2H3,(H,21,22,24)
InChIKeyRXXXGXVNEQBQJG-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.52
Rot. Bonds4

About 6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one

6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one (PubChem CID 135513923) has the molecular formula C19H16ClN3O and a molecular weight of 337.81 g/mol. Its IUPAC name is 6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one
PubChem CID135513923
Molecular FormulaC19H16ClN3O
Molecular Weight337.81 g/mol
Exact Mass337.10
IUPAC Name6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O/c1-3-10-23(16-7-5-15(20)6-8-16)12-14-4-9-18-17(11-14)19(24)22-13(2)21-18/h1,4-9,11H,10,12H2,2H3,(H,21,22,24)
InChIKeyRXXXGXVNEQBQJG-UHFFFAOYSA-N
XLogP3.52
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one (CID 135513923) is 6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(Cl)cc1.
What is the InChIKey of 6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one?
The InChIKey is RXXXGXVNEQBQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O/c1-3-10-23(16-7-5-15(20)6-8-16)12-14-4-9-18-17(11-14)19(24)22-13(2)21-18/h1,4-9,11H,10,12H2,2H3,(H,21,22,24).
What are the key properties of 6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one?
6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one has a molecular weight of 337.81 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-N-prop-2-ynylanilino)methyl]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135513923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).