[4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide

C14H8ClF6N5 — CID 11395341

IUPAC[4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide
SMILESCN(C#N)c1nc(Cl)c(-c2c(F)cc(F)cc2F)c(NCC(F)(F)F)n1
InChIInChI=1S/C14H8ClF6N5/c1-26(5-22)13-24-11(15)10(12(25-13)23-4-14(19,20)21)9-7(17)2-6(16)3-8(9)18/h2-3H,4H2,1H3,(H,23,24,25)
InChIKeyODURFEQFDLNVNA-UHFFFAOYSA-N
MW395.69 g/mol
LogP4.11
Rot. Bonds4

About [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide

[4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide (PubChem CID 11395341) has the molecular formula C14H8ClF6N5 and a molecular weight of 395.69 g/mol. Its IUPAC name is [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide
PubChem CID11395341
Molecular FormulaC14H8ClF6N5
Molecular Weight395.69 g/mol
Exact Mass395.04
IUPAC Name[4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide
SMILESCN(C#N)c1nc(Cl)c(-c2c(F)cc(F)cc2F)c(NCC(F)(F)F)n1
InChIInChI=1S/C14H8ClF6N5/c1-26(5-22)13-24-11(15)10(12(25-13)23-4-14(19,20)21)9-7(17)2-6(16)3-8(9)18/h2-3H,4H2,1H3,(H,23,24,25)
InChIKeyODURFEQFDLNVNA-UHFFFAOYSA-N
XLogP4.11
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.69
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide 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

4-Pyrimidinamine, 6-chloro-2-methyl-N-(phenylmethyl)-5-(2-propenyl)-
CID 854382
N~4~-benzyl-6-chloro-N~4~-methyl-2,4-pyrimidinediamine
CID 1481936
[4-Chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide
CID 11373215
[4-Chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-prop-2-enylcyanamide
CID 44425508
N-(2-amino-6-chloro-4-pyrimidinyl)-N-phenethylamine
CID 1484521
5-(3-Chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 44531127
N*4*-Benzyl-6-chloro-pyrimidine-2,4-diamine
CID 1484270
N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 5078557
6-chloro-N~4~-(4-fluorobenzyl)-N~2~-methyl-5-(methylsulfanyl)-2,4-pyrimidinediamine
CID 1475481
5-(4-butylphenyl)-6-chloro-N-cyclopentyl-2-methylpyrimidin-4-amine
CID 44433811
6-chloro-N-cyclopentyl-5-(4-ethylphenyl)-2-methylpyrimidin-4-amine
CID 44433813
6-Chloro-n-cyclopentyl-2-methyl-5-(4-methylphenyl)pyrimidin-4-amine
CID 44433814

Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide?
The IUPAC name of [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide (CID 11395341) is [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide.
What is the SMILES notation for [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide?
The canonical SMILES for [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide is CN(C#N)c1nc(Cl)c(-c2c(F)cc(F)cc2F)c(NCC(F)(F)F)n1.
What is the InChIKey of [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide?
The InChIKey is ODURFEQFDLNVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF6N5/c1-26(5-22)13-24-11(15)10(12(25-13)23-4-14(19,20)21)9-7(17)2-6(16)3-8(9)18/h2-3H,4H2,1H3,(H,23,24,25).
What are the key properties of [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide?
[4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide has a molecular weight of 395.69 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-methylcyanamide is sourced from PubChem (CID 11395341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).