2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one

C18H15FN4O — CID 135855768

IUPAC2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(F)cc1
InChIInChI=1S/C18H15FN4O/c1-2-9-23(14-6-4-13(19)5-7-14)11-12-3-8-16-15(10-12)17(24)22-18(20)21-16/h1,3-8,10H,9,11H2,(H3,20,21,22,24)
InChIKeyPINQGXVGWCUYPZ-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.28
Rot. Bonds4

About 2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one

2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one (PubChem CID 135855768) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
PubChem CID135855768
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(F)cc1
InChIInChI=1S/C18H15FN4O/c1-2-9-23(14-6-4-13(19)5-7-14)11-12-3-8-16-15(10-12)17(24)22-18(20)21-16/h1,3-8,10H,9,11H2,(H3,20,21,22,24)
InChIKeyPINQGXVGWCUYPZ-UHFFFAOYSA-N
XLogP2.28
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenyl)quinazolin-4(3H)-one
CID 613587
2-(3,5-dimethylanilino)-4(3H)-quinazolinone
CID 135439663
2-amino-6-methylquinazolin-4(3H)-one
CID 135474899
N-(2,4-dimethylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 975079
3-amino-1-(4-methylphenyl)-1H-[1,3,5]triazino[1,2-a]quinazolin-6-ol
CID 4859633
N-(2-fluorophenyl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 4908980
3-[(4-Fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one
CID 10172500
N-Benzyl-4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzamide
CID 135430333
PD 130883
CID 135570463
4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N,N-dimethyl-benzenesulfonamide
CID 135855754
2-Amino-6-({prop-2-ynyl-[4-(2,2,2-trifluoro-acetyl)-phenyl]-amino}-methyl)-3H-quinazolin-4-one
CID 135855761
4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzamide
CID 135855764

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one (CID 135855768) is 2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(F)cc1.
What is the InChIKey of 2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
The InChIKey is PINQGXVGWCUYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O/c1-2-9-23(14-6-4-13(19)5-7-14)11-12-3-8-16-15(10-12)17(24)22-18(20)21-16/h1,3-8,10H,9,11H2,(H3,20,21,22,24).
What are the key properties of 2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one has a molecular weight of 322.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135855768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).