2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one

C19H19Cl2N3O — CID 168552127

IUPAC2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one
SMILESCc1cc(N(CCCl)CCCl)ccc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H19Cl2N3O/c1-13-12-14(24(10-8-20)11-9-21)6-7-15(13)18-22-17-5-3-2-4-16(17)19(25)23-18/h2-7,12H,8-11H2,1H3,(H,22,23,25)
InChIKeyRWULZAOKFNMDLD-UHFFFAOYSA-N
MW376.29 g/mol
LogP4.18
Rot. Bonds6

About 2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one

2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one (PubChem CID 168552127) has the molecular formula C19H19Cl2N3O and a molecular weight of 376.29 g/mol. Its IUPAC name is 2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one
PubChem CID168552127
Molecular FormulaC19H19Cl2N3O
Molecular Weight376.29 g/mol
Exact Mass375.09
IUPAC Name2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one
SMILESCc1cc(N(CCCl)CCCl)ccc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H19Cl2N3O/c1-13-12-14(24(10-8-20)11-9-21)6-7-15(13)18-22-17-5-3-2-4-16(17)19(25)23-18/h2-7,12H,8-11H2,1H3,(H,22,23,25)
InChIKeyRWULZAOKFNMDLD-UHFFFAOYSA-N
XLogP4.18
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one (CID 168552127) is 2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one is Cc1cc(N(CCCl)CCCl)ccc1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one?
The InChIKey is RWULZAOKFNMDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O/c1-13-12-14(24(10-8-20)11-9-21)6-7-15(13)18-22-17-5-3-2-4-16(17)19(25)23-18/h2-7,12H,8-11H2,1H3,(H,22,23,25).
What are the key properties of 2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one?
2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one has a molecular weight of 376.29 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168552127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).