2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one

C21H15ClFN3O2 — CID 162495443

IUPAC2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(Nc2ccc(CO)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C21H15ClFN3O2/c22-17-10-13(12-27)6-8-19(17)25-21-24-18-9-7-14(23)11-16(18)20(28)26(21)15-4-2-1-3-5-15/h1-11,27H,12H2,(H,24,25)
InChIKeyDMCYTQODIZVLTN-UHFFFAOYSA-N
MW395.82 g/mol
LogP4.41
Rot. Bonds4

About 2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one

2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one (PubChem CID 162495443) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is 2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one
PubChem CID162495443
Molecular FormulaC21H15ClFN3O2
Molecular Weight395.82 g/mol
Exact Mass395.08
IUPAC Name2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(Nc2ccc(CO)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C21H15ClFN3O2/c22-17-10-13(12-27)6-8-19(17)25-21-24-18-9-7-14(23)11-16(18)20(28)26(21)15-4-2-1-3-5-15/h1-11,27H,12H2,(H,24,25)
InChIKeyDMCYTQODIZVLTN-UHFFFAOYSA-N
XLogP4.41
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-3-pyridinyl)amino]-6-fluoro-3-phenylquinazolin-4-one
CID 156896984
3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile
CID 162495453
6-fluoro-2-[(3-methoxy-4-pyridinyl)amino]-3-phenylquinazolin-4-one
CID 162498372
6-fluoro-2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-phenylquinazolin-4-one
CID 162498369
3-(3-chlorophenyl)-6-fluoro-2-(pyridin-3-ylamino)quinazolin-4-one
CID 162498515
6-chloro-3-phenyl-2-(pyrimidin-2-ylamino)quinazolin-4-one
CID 162498529
3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one
CID 155529993
3-(4-aminophenyl)-6-fluoro-2-methylquinazolin-4-one
CID 171649552
6-fluoro-3-(5-methoxy-3-pyridinyl)-2-(pyridin-3-ylamino)quinazolin-4-one
CID 162498509
N-(2,4-difluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4673947
3-(3-fluorophenyl)-6-iodo-2-[(4-methoxyphenyl)methylamino]quinazolin-4-one
CID 67982070
3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one
CID 61064406

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one (CID 162495443) is 2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one is O=c1c2cc(F)ccc2nc(Nc2ccc(CO)cc2Cl)n1-c1ccccc1.
What is the InChIKey of 2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one?
The InChIKey is DMCYTQODIZVLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c22-17-10-13(12-27)6-8-19(17)25-21-24-18-9-7-14(23)11-16(18)20(28)26(21)15-4-2-1-3-5-15/h1-11,27H,12H2,(H,24,25).
What are the key properties of 2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one?
2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one has a molecular weight of 395.82 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 162495443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).