2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one

C22H16Cl2N4O — CID 135833352

IUPAC2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one
SMILESCc1cc(/C=C/c2ccncc2)c2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1
InChIInChI=1S/C22H16Cl2N4O/c1-13-10-15(3-2-14-6-8-25-9-7-14)20-17(11-13)21(29)28-22(27-20)26-16-4-5-18(23)19(24)12-16/h2-12H,1H3,(H2,26,27,28,29)/b3-2+
InChIKeyMIPPULATCANJEA-NSCUHMNNSA-N
MW423.30 g/mol
LogP5.85
Rot. Bonds4

About 2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one

2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one (PubChem CID 135833352) has the molecular formula C22H16Cl2N4O and a molecular weight of 423.30 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one
PubChem CID135833352
Molecular FormulaC22H16Cl2N4O
Molecular Weight423.30 g/mol
Exact Mass422.07
IUPAC Name2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one
SMILESCc1cc(/C=C/c2ccncc2)c2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1
InChIInChI=1S/C22H16Cl2N4O/c1-13-10-15(3-2-14-6-8-25-9-7-14)20-17(11-13)21(29)28-22(27-20)26-16-4-5-18(23)19(24)12-16/h2-12H,1H3,(H2,26,27,28,29)/b3-2+
InChIKeyMIPPULATCANJEA-NSCUHMNNSA-N
XLogP5.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.30
LogP ≤ 55.85
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-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one (CID 135833352) is 2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one is Cc1cc(/C=C/c2ccncc2)c2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1.
What is the InChIKey of 2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one?
The InChIKey is MIPPULATCANJEA-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H16Cl2N4O/c1-13-10-15(3-2-14-6-8-25-9-7-14)20-17(11-13)21(29)28-22(27-20)26-16-4-5-18(23)19(24)12-16/h2-12H,1H3,(H2,26,27,28,29)/b3-2+.
What are the key properties of 2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one?
2-(3,4-dichloroanilino)-6-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one has a molecular weight of 423.30 g/mol, XLogP of 5.85, 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-methyl-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135833352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).