2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one

C18H17Cl2N3O — CID 11100528

IUPAC2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(Nc2cccc(Cl)c2Cl)nc2ccccc2c1=O
InChIInChI=1S/C18H17Cl2N3O/c1-11(2)10-23-17(24)12-6-3-4-8-14(12)21-18(23)22-15-9-5-7-13(19)16(15)20/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyYSWNXULNKLDKEP-UHFFFAOYSA-N
MW362.26 g/mol
LogP5.10
Rot. Bonds4

About 2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one

2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 11100528) has the molecular formula C18H17Cl2N3O and a molecular weight of 362.26 g/mol. Its IUPAC name is 2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one
PubChem CID11100528
Molecular FormulaC18H17Cl2N3O
Molecular Weight362.26 g/mol
Exact Mass361.07
IUPAC Name2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(Nc2cccc(Cl)c2Cl)nc2ccccc2c1=O
InChIInChI=1S/C18H17Cl2N3O/c1-11(2)10-23-17(24)12-6-3-4-8-14(12)21-18(23)22-15-9-5-7-13(19)16(15)20/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyYSWNXULNKLDKEP-UHFFFAOYSA-N
XLogP5.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.26
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one (CID 11100528) is 2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one is CC(C)Cn1c(Nc2cccc(Cl)c2Cl)nc2ccccc2c1=O.
What is the InChIKey of 2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is YSWNXULNKLDKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O/c1-11(2)10-23-17(24)12-6-3-4-8-14(12)21-18(23)22-15-9-5-7-13(19)16(15)20/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one?
2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 362.26 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloroanilino)-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 11100528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).