3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

C21H14ClF6N5O4 — CID 175758139

IUPAC3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(Nc2ccc(C(F)(F)F)c(Cl)c2)nc1Nn1c(=O)oc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H13ClF3N5O2.C2HF3O2/c1-10-9-24-17(25-11-6-7-12(13(20)8-11)19(21,22)23)26-16(10)27-28-14-4-2-3-5-15(14)30-18(28)29;3-2(4,5)1(6)7/h2-9H,1H3,(H2,24,25,26,27);(H,6,7)
InChIKeyOIZMINOMKVZDHR-UHFFFAOYSA-N
MW549.82 g/mol
LogP5.62
Rot. Bonds4

About 3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 175758139) has the molecular formula C21H14ClF6N5O4 and a molecular weight of 549.82 g/mol. Its IUPAC name is 3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID175758139
Molecular FormulaC21H14ClF6N5O4
Molecular Weight549.82 g/mol
Exact Mass549.06
IUPAC Name3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(Nc2ccc(C(F)(F)F)c(Cl)c2)nc1Nn1c(=O)oc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H13ClF3N5O2.C2HF3O2/c1-10-9-24-17(25-11-6-7-12(13(20)8-11)19(21,22)23)26-16(10)27-28-14-4-2-3-5-15(14)30-18(28)29;3-2(4,5)1(6)7/h2-9H,1H3,(H2,24,25,26,27);(H,6,7)
InChIKeyOIZMINOMKVZDHR-UHFFFAOYSA-N
XLogP5.62
TPSA122.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.82
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[2-(3-fluoro-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758091
3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758087
3-[[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757953
3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758109
3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757928
3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758252
3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758261
3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one
CID 175757925
3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757976
[5-[[5-chloro-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140852851
[5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140575109
[5-[[2-[3-(dimethylamino)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140575108

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (CID 175758139) is 3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is Cc1cnc(Nc2ccc(C(F)(F)F)c(Cl)c2)nc1Nn1c(=O)oc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is OIZMINOMKVZDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O2.C2HF3O2/c1-10-9-24-17(25-11-6-7-12(13(20)8-11)19(21,22)23)26-16(10)27-28-14-4-2-3-5-15(14)30-18(28)29;3-2(4,5)1(6)7/h2-9H,1H3,(H2,24,25,26,27);(H,6,7).
What are the key properties of 3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 549.82 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175758139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).