7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one

C15H10ClN5O — CID 170271428

IUPAC7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one
SMILESC#CCNc1nc(=O)n(-c2cnccn2)c2cc(Cl)ccc12
InChIInChI=1S/C15H10ClN5O/c1-2-5-19-14-11-4-3-10(16)8-12(11)21(15(22)20-14)13-9-17-6-7-18-13/h1,3-4,6-9H,5H2,(H,19,20,22)
InChIKeySNAMUDHLRGLSDS-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.87
Rot. Bonds3

About 7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one

7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one (PubChem CID 170271428) has the molecular formula C15H10ClN5O and a molecular weight of 311.73 g/mol. Its IUPAC name is 7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one.

Molecular Properties

Compound Name7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one
PubChem CID170271428
Molecular FormulaC15H10ClN5O
Molecular Weight311.73 g/mol
Exact Mass311.06
IUPAC Name7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one
SMILESC#CCNc1nc(=O)n(-c2cnccn2)c2cc(Cl)ccc12
InChIInChI=1S/C15H10ClN5O/c1-2-5-19-14-11-4-3-10(16)8-12(11)21(15(22)20-14)13-9-17-6-7-18-13/h1,3-4,6-9H,5H2,(H,19,20,22)
InChIKeySNAMUDHLRGLSDS-UHFFFAOYSA-N
XLogP1.87
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one?
The IUPAC name of 7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one (CID 170271428) is 7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one.
What is the SMILES notation for 7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one?
The canonical SMILES for 7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one is C#CCNc1nc(=O)n(-c2cnccn2)c2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one?
The InChIKey is SNAMUDHLRGLSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O/c1-2-5-19-14-11-4-3-10(16)8-12(11)21(15(22)20-14)13-9-17-6-7-18-13/h1,3-4,6-9H,5H2,(H,19,20,22).
What are the key properties of 7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one?
7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one has a molecular weight of 311.73 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(prop-2-ynylamino)-1-pyrazin-2-ylquinazolin-2-one is sourced from PubChem (CID 170271428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).