2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

C13H9ClF4N4O — CID 86633945

IUPAC2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H9ClF4N4O/c1-19-11(23)6-3-2-4-8(15)9(6)21-10-7(13(16,17)18)5-20-12(14)22-10/h2-5H,1H3,(H,19,23)(H,20,21,22)
InChIKeyDUBJGAPESAOBGL-UHFFFAOYSA-N
MW348.69 g/mol
LogP3.39
Rot. Bonds3

About 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 86633945) has the molecular formula C13H9ClF4N4O and a molecular weight of 348.69 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
PubChem CID86633945
Molecular FormulaC13H9ClF4N4O
Molecular Weight348.69 g/mol
Exact Mass348.04
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H9ClF4N4O/c1-19-11(23)6-3-2-4-8(15)9(6)21-10-7(13(16,17)18)5-20-12(14)22-10/h2-5H,1H3,(H,19,23)(H,20,21,22)
InChIKeyDUBJGAPESAOBGL-UHFFFAOYSA-N
XLogP3.39
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.69
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide
CID 178100479
3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide
CID 86634074
2-[(2,5-dichloropyrimidin-4-yl)amino]-3-fluorobenzamide
CID 86633987
[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90330798
2-chloro-N-(3,4-difluorophenyl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 145420271
N-(3-bromophenyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine
CID 88951843
2-chloro-N-methyl-4-(2-methylanilino)pyrimidine-5-carboxamide
CID 118462020
N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylsulfonylindol-7-amine
CID 175560812
N-methyl-2-(trifluoromethyl)benzamide
CID 4216112
2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide
CID 91373204
N,2-dimethyl-3-(trifluoromethyl)benzamide
CID 67627642
N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 167442568

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (CID 86633945) is 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is CNC(=O)c1cccc(F)c1Nc1nc(Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The InChIKey is DUBJGAPESAOBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF4N4O/c1-19-11(23)6-3-2-4-8(15)9(6)21-10-7(13(16,17)18)5-20-12(14)22-10/h2-5H,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 348.69 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 86633945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).