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

C20H16F3N5O3 — CID 66659560

IUPAC5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)(F)F
InChIInChI=1S/C20H16F3N5O3/c1-10-9-24-18(26-11-3-5-15(30-2)13(7-11)20(21,22)23)28-17(10)25-12-4-6-16-14(8-12)27-19(29)31-16/h3-9H,1-2H3,(H,27,29)(H2,24,25,26,28)
InChIKeyXHYLXFXKSYLIKT-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.73
Rot. Bonds5

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

5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659560) has the molecular formula C20H16F3N5O3 and a molecular weight of 431.37 g/mol. Its IUPAC name is 5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659560
Molecular FormulaC20H16F3N5O3
Molecular Weight431.37 g/mol
Exact Mass431.12
IUPAC Name5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)(F)F
InChIInChI=1S/C20H16F3N5O3/c1-10-9-24-18(26-11-3-5-15(30-2)13(7-11)20(21,22)23)28-17(10)25-12-4-6-16-14(8-12)27-19(29)31-16/h3-9H,1-2H3,(H,27,29)(H2,24,25,26,28)
InChIKeyXHYLXFXKSYLIKT-UHFFFAOYSA-N
XLogP4.73
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Ifidancitinib
CID 46851625
Urea, N-[4-[(2,3-dihydro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]-N'-[2-methoxy-5-(trifluoromethyl)phenyl]-
CID 42626197
N-(3-fluoro-5-pyrimidin-5-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 18005155
2-(cyclopropylamino)-7-(2-methoxybenzyl)-9-m-tolyl-7H-purin-8(9H)-one
CID 44564927
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
5-[[2-(3,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659585
5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659591
N4-(benzoxazolin-2-on-5-yl)-N2-[2-(4-methylpiperazin-1-yl)pyridin-5-yl]-5-methylpyrimidine-2,4-diamine
CID 66659601

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659560) is 5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is COc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)(F)F.
What is the InChIKey of 5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is XHYLXFXKSYLIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O3/c1-10-9-24-18(26-11-3-5-15(30-2)13(7-11)20(21,22)23)28-17(10)25-12-4-6-16-14(8-12)27-19(29)31-16/h3-9H,1-2H3,(H,27,29)(H2,24,25,26,28).
What are the key properties of 5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 431.37 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).