2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one

C13H9F3N4O2 — CID 67440396

IUPAC2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one
SMILESNC1(c2nccc(C(F)(F)F)n2)Oc2ccccc2NC1=O
InChIInChI=1S/C13H9F3N4O2/c14-13(15,16)9-5-6-18-10(20-9)12(17)11(21)19-7-3-1-2-4-8(7)22-12/h1-6H,17H2,(H,19,21)
InChIKeyUYZHNMRNSDKGPY-UHFFFAOYSA-N
MW310.24 g/mol
LogP1.64
Rot. Bonds1

About 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one

2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 67440396) has the molecular formula C13H9F3N4O2 and a molecular weight of 310.24 g/mol. Its IUPAC name is 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one
PubChem CID67440396
Molecular FormulaC13H9F3N4O2
Molecular Weight310.24 g/mol
Exact Mass310.07
IUPAC Name2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one
SMILESNC1(c2nccc(C(F)(F)F)n2)Oc2ccccc2NC1=O
InChIInChI=1S/C13H9F3N4O2/c14-13(15,16)9-5-6-18-10(20-9)12(17)11(21)19-7-3-1-2-4-8(7)22-12/h1-6H,17H2,(H,19,21)
InChIKeyUYZHNMRNSDKGPY-UHFFFAOYSA-N
XLogP1.64
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
CID 45256305
(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-4H-1,4-benzoxazin-3-one
CID 7096675
1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 128731486
2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-4-(trifluoromethyl)pyrimidine
CID 147860136
N,N-dimethyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 10750222
acetylene;4-(trifluoromethyl)pyrimidin-2-amine
CID 142135177
2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-1-benzofuran]-5,7-dione
CID 170178448
3-[5-amino-5-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]aniline
CID 118307521
1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride
CID 139018289
4-(trifluoromethyl)pyrimidin-2-olate
CID 42553718
2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 42943694
trimethyl-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethynyl]silane
CID 171323949

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one (CID 67440396) is 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one is NC1(c2nccc(C(F)(F)F)n2)Oc2ccccc2NC1=O.
What is the InChIKey of 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UYZHNMRNSDKGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2/c14-13(15,16)9-5-6-18-10(20-9)12(17)11(21)19-7-3-1-2-4-8(7)22-12/h1-6H,17H2,(H,19,21).
What are the key properties of 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one?
2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 310.24 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 67440396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).