5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C19H13F4N5O2 — CID 66660178

IUPAC5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(F)c(C(F)(F)F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H13F4N5O2/c1-9-8-24-17(26-10-2-4-13(20)12(6-10)19(21,22)23)28-16(9)25-11-3-5-15-14(7-11)27-18(29)30-15/h2-8H,1H3,(H,27,29)(H2,24,25,26,28)
InChIKeyHOEWEBRVZCXJLP-UHFFFAOYSA-N
MW419.34 g/mol
LogP4.86
Rot. Bonds4

About 5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66660178) has the molecular formula C19H13F4N5O2 and a molecular weight of 419.34 g/mol. Its IUPAC name is 5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66660178
Molecular FormulaC19H13F4N5O2
Molecular Weight419.34 g/mol
Exact Mass419.10
IUPAC Name5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(F)c(C(F)(F)F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H13F4N5O2/c1-9-8-24-17(26-10-2-4-13(20)12(6-10)19(21,22)23)28-16(9)25-11-3-5-15-14(7-11)27-18(29)30-15/h2-8H,1H3,(H,27,29)(H2,24,25,26,28)
InChIKeyHOEWEBRVZCXJLP-UHFFFAOYSA-N
XLogP4.86
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ifidancitinib
CID 46851625
1-(2-fluoro-4-((5-methyl-5H-pyrrolo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949613
Imidazopyridine-urea,42
CID 10117977
Type II inhibitor, 5
CID 16061468
Pyridoimidazolone, 5e
CID 42626193
Pyridoimidazolone, 5k
CID 42626266
Pyridoimidazolone, 5s
CID 42626340
5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46851624
5-[[2-(3-methoxy-4,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46853199
2(3H)-Benzoxazolone, 5-[[5-methyl-2-[(3,4,5-trimethylphenyl)amino]-4-pyrimidinyl]amino]-
CID 58071391
4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 66659170
5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659498

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66660178) is 5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(F)c(C(F)(F)F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is HOEWEBRVZCXJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5O2/c1-9-8-24-17(26-10-2-4-13(20)12(6-10)19(21,22)23)28-16(9)25-11-3-5-15-14(7-11)27-18(29)30-15/h2-8H,1H3,(H,27,29)(H2,24,25,26,28).
What are the key properties of 5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 419.34 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66660178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).