2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one

C21H13Cl2FN4O — CID 136594269

IUPAC2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2c(C=Cc3ccncc3)cc(F)cc12
InChIInChI=1S/C21H13Cl2FN4O/c22-17-4-3-15(11-18(17)23)26-21-27-19-13(2-1-12-5-7-25-8-6-12)9-14(24)10-16(19)20(29)28-21/h1-11H,(H2,26,27,28,29)
InChIKeyUBSLEYDBGPHLIP-UHFFFAOYSA-N
MW427.27 g/mol
LogP5.68
Rot. Bonds4

About 2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one

2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one (PubChem CID 136594269) has the molecular formula C21H13Cl2FN4O and a molecular weight of 427.27 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one
PubChem CID136594269
Molecular FormulaC21H13Cl2FN4O
Molecular Weight427.27 g/mol
Exact Mass426.05
IUPAC Name2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2c(C=Cc3ccncc3)cc(F)cc12
InChIInChI=1S/C21H13Cl2FN4O/c22-17-4-3-15(11-18(17)23)26-21-27-19-13(2-1-12-5-7-25-8-6-12)9-14(24)10-16(19)20(29)28-21/h1-11H,(H2,26,27,28,29)
InChIKeyUBSLEYDBGPHLIP-UHFFFAOYSA-N
XLogP5.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.27
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one (CID 136594269) is 2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one is O=c1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2c(C=Cc3ccncc3)cc(F)cc12.
What is the InChIKey of 2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one?
The InChIKey is UBSLEYDBGPHLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN4O/c22-17-4-3-15(11-18(17)23)26-21-27-19-13(2-1-12-5-7-25-8-6-12)9-14(24)10-16(19)20(29)28-21/h1-11H,(H2,26,27,28,29).
What are the key properties of 2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one?
2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one has a molecular weight of 427.27 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-6-fluoro-8-(2-pyridin-4-ylethenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 136594269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).