2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide

C8H6ClF3N4O2 — CID 172612156

IUPAC2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide
SMILESCNC(=O)c1nc(Cl)ncc1NC(=O)C(F)(F)F
InChIInChI=1S/C8H6ClF3N4O2/c1-13-5(17)4-3(2-14-7(9)16-4)15-6(18)8(10,11)12/h2H,1H3,(H,13,17)(H,15,18)
InChIKeyBXFUAFBMIBXCND-UHFFFAOYSA-N
MW282.61 g/mol
LogP0.99
Rot. Bonds2

About 2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide

2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide (PubChem CID 172612156) has the molecular formula C8H6ClF3N4O2 and a molecular weight of 282.61 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide
PubChem CID172612156
Molecular FormulaC8H6ClF3N4O2
Molecular Weight282.61 g/mol
Exact Mass282.01
IUPAC Name2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide
SMILESCNC(=O)c1nc(Cl)ncc1NC(=O)C(F)(F)F
InChIInChI=1S/C8H6ClF3N4O2/c1-13-5(17)4-3(2-14-7(9)16-4)15-6(18)8(10,11)12/h2H,1H3,(H,13,17)(H,15,18)
InChIKeyBXFUAFBMIBXCND-UHFFFAOYSA-N
XLogP0.99
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.61
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-4-trifluoromethyl-pyrimidine-5-carboxylic acid butylamide
CID 10850430
[1,3]Diazino[5,4-d]pyrimidine-2,4-diol
CID 67313277
[1,3]Diazino[5,4-d]pyrimidine-2,4-diol hydrochloride
CID 167735409
5-Amino-2-chloropyrimidine-4-carboxamide
CID 10583343
6-Chloropyrimido[5,4-D]pyrimidin-4(3H)-one
CID 135433733
N-(2,2-difluoro-3,3-dimethylbutyl)pyrimidine-4-carboxamide
CID 58044325
1-Butyl-6-(difluoromethyl)-3-methylpyrimido[5,4-d]pyrimidine-2,4-dione
CID 58187354
N-Ethyl-2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxamide
CID 87369005
2-chloro-N-propyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 88149859
N-(2,2-difluorobutyl)pyrimidine-4-carboxamide
CID 90125008
2-Chloro-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide
CID 117902042
5-(Difluoromethyl)pyrazolo[4,3-d]pyrimidin-3-one
CID 124107816

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide (CID 172612156) is 2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide is CNC(=O)c1nc(Cl)ncc1NC(=O)C(F)(F)F.
What is the InChIKey of 2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide?
The InChIKey is BXFUAFBMIBXCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N4O2/c1-13-5(17)4-3(2-14-7(9)16-4)15-6(18)8(10,11)12/h2H,1H3,(H,13,17)(H,15,18).
What are the key properties of 2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide?
2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide has a molecular weight of 282.61 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 172612156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).