3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one

C18H14ClN3O — CID 89219972

IUPAC3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one
SMILESC#CCCc1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1
InChIInChI=1S/C18H14ClN3O/c1-2-3-9-17-20-16-12-13(19)10-11-15(16)18(23)22(17)21-14-7-5-4-6-8-14/h1,4-8,10-12,21H,3,9H2
InChIKeyNJDNKDMCRCSHQZ-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.49
Rot. Bonds4

About 3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one

3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one (PubChem CID 89219972) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is 3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one.

Molecular Properties

Compound Name3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one
PubChem CID89219972
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC Name3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one
SMILESC#CCCc1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1
InChIInChI=1S/C18H14ClN3O/c1-2-3-9-17-20-16-12-13(19)10-11-15(16)18(23)22(17)21-14-7-5-4-6-8-14/h1,4-8,10-12,21H,3,9H2
InChIKeyNJDNKDMCRCSHQZ-UHFFFAOYSA-N
XLogP3.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one?
The IUPAC name of 3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one (CID 89219972) is 3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one.
What is the SMILES notation for 3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one?
The canonical SMILES for 3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one is C#CCCc1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1.
What is the InChIKey of 3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one?
The InChIKey is NJDNKDMCRCSHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O/c1-2-3-9-17-20-16-12-13(19)10-11-15(16)18(23)22(17)21-14-7-5-4-6-8-14/h1,4-8,10-12,21H,3,9H2.
What are the key properties of 3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one?
3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one has a molecular weight of 323.78 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-but-3-ynyl-7-chloroquinazolin-4-one is sourced from PubChem (CID 89219972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).