7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one

C13H13ClF3N3O — CID 136786648

IUPAC7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one
SMILESCC(CC(F)(F)F)NCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C13H13ClF3N3O/c1-7(5-13(15,16)17)18-6-11-19-10-4-8(14)2-3-9(10)12(21)20-11/h2-4,7,18H,5-6H2,1H3,(H,19,20,21)
InChIKeyGRGZXDHOKIKVHW-UHFFFAOYSA-N
MW319.71 g/mol
LogP3.01
Rot. Bonds4

About 7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one

7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one (PubChem CID 136786648) has the molecular formula C13H13ClF3N3O and a molecular weight of 319.71 g/mol. Its IUPAC name is 7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one
PubChem CID136786648
Molecular FormulaC13H13ClF3N3O
Molecular Weight319.71 g/mol
Exact Mass319.07
IUPAC Name7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one
SMILESCC(CC(F)(F)F)NCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C13H13ClF3N3O/c1-7(5-13(15,16)17)18-6-11-19-10-4-8(14)2-3-9(10)12(21)20-11/h2-4,7,18H,5-6H2,1H3,(H,19,20,21)
InChIKeyGRGZXDHOKIKVHW-UHFFFAOYSA-N
XLogP3.01
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136954266
3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide
CID 136952206
7-chloro-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809554
7-chloro-2-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-3H-quinazolin-4-one
CID 135751440
7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one
CID 136820283
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809534
2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135912359
7-chloro-2-[(5-methoxypentylamino)methyl]-3H-quinazolin-4-one
CID 136786642
(2R)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-4-methylpentan-2-amine
CID 95203794
7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one
CID 136993685
2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one
CID 137000471

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one (CID 136786648) is 7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one is CC(CC(F)(F)F)NCc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of 7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one?
The InChIKey is GRGZXDHOKIKVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O/c1-7(5-13(15,16)17)18-6-11-19-10-4-8(14)2-3-9(10)12(21)20-11/h2-4,7,18H,5-6H2,1H3,(H,19,20,21).
What are the key properties of 7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one?
7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one has a molecular weight of 319.71 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136786648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).