7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one

C16H10ClFN4O — CID 170271099

IUPAC7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one
SMILESC#CCNc1nc(=O)n(-c2cccnc2)c2cc(Cl)cc(F)c12
InChIInChI=1S/C16H10ClFN4O/c1-2-5-20-15-14-12(18)7-10(17)8-13(14)22(16(23)21-15)11-4-3-6-19-9-11/h1,3-4,6-9H,5H2,(H,20,21,23)
InChIKeyIBPPZKCMACRHAD-UHFFFAOYSA-N
MW328.73 g/mol
LogP2.62
Rot. Bonds3

About 7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one

7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one (PubChem CID 170271099) has the molecular formula C16H10ClFN4O and a molecular weight of 328.73 g/mol. Its IUPAC name is 7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one.

Molecular Properties

Compound Name7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one
PubChem CID170271099
Molecular FormulaC16H10ClFN4O
Molecular Weight328.73 g/mol
Exact Mass328.05
IUPAC Name7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one
SMILESC#CCNc1nc(=O)n(-c2cccnc2)c2cc(Cl)cc(F)c12
InChIInChI=1S/C16H10ClFN4O/c1-2-5-20-15-14-12(18)7-10(17)8-13(14)22(16(23)21-15)11-4-3-6-19-9-11/h1,3-4,6-9H,5H2,(H,20,21,23)
InChIKeyIBPPZKCMACRHAD-UHFFFAOYSA-N
XLogP2.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one?
The IUPAC name of 7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one (CID 170271099) is 7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one.
What is the SMILES notation for 7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one?
The canonical SMILES for 7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one is C#CCNc1nc(=O)n(-c2cccnc2)c2cc(Cl)cc(F)c12.
What is the InChIKey of 7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one?
The InChIKey is IBPPZKCMACRHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4O/c1-2-5-20-15-14-12(18)7-10(17)8-13(14)22(16(23)21-15)11-4-3-6-19-9-11/h1,3-4,6-9H,5H2,(H,20,21,23).
What are the key properties of 7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one?
7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one has a molecular weight of 328.73 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-fluoro-4-(prop-2-ynylamino)-1-pyridin-3-ylquinazolin-2-one is sourced from PubChem (CID 170271099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).