5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

C21H17ClF3N5O4 — CID 56655409

IUPAC5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(Nc2ncc(Cl)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16ClN5O2.C2HF3O2/c1-10-5-11(2)7-13(6-10)23-18-21-9-14(20)17(25-18)22-12-3-4-16-15(8-12)24-19(26)27-16;3-2(4,5)1(6)7/h3-9H,1-2H3,(H,24,26)(H2,21,22,23,25);(H,6,7)
InChIKeyKEMDDOAWMAXOOG-UHFFFAOYSA-N
MW495.85 g/mol
LogP5.30
Rot. Bonds4

About 5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 56655409) has the molecular formula C21H17ClF3N5O4 and a molecular weight of 495.85 g/mol. Its IUPAC name is 5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID56655409
Molecular FormulaC21H17ClF3N5O4
Molecular Weight495.85 g/mol
Exact Mass495.09
IUPAC Name5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(Nc2ncc(Cl)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16ClN5O2.C2HF3O2/c1-10-5-11(2)7-13(6-10)23-18-21-9-14(20)17(25-18)22-12-3-4-16-15(8-12)24-19(26)27-16;3-2(4,5)1(6)7/h3-9H,1-2H3,(H,24,26)(H2,21,22,23,25);(H,6,7)
InChIKeyKEMDDOAWMAXOOG-UHFFFAOYSA-N
XLogP5.30
TPSA133.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.85
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[5-chloro-2-(3-ethoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 87120593
methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 56651984
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[2-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56655420
5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 87120467
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730
5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659151
5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56655414
5-[[2-(4-fluoro-3-hydroxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713661
2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate
CID 161170211
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659849

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (CID 56655409) is 5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is Cc1cc(C)cc(Nc2ncc(Cl)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is KEMDDOAWMAXOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2.C2HF3O2/c1-10-5-11(2)7-13(6-10)23-18-21-9-14(20)17(25-18)22-12-3-4-16-15(8-12)24-19(26)27-16;3-2(4,5)1(6)7/h3-9H,1-2H3,(H,24,26)(H2,21,22,23,25);(H,6,7).
What are the key properties of 5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 495.85 g/mol, XLogP of 5.30, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56655409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).