N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide

C17H18ClF3N4O — CID 109361908

IUPACN-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(C)n1
InChIInChI=1S/C17H18ClF3N4O/c1-3-4-7-22-16(26)14-9-15(24-10(2)23-14)25-11-5-6-13(18)12(8-11)17(19,20)21/h5-6,8-9H,3-4,7H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyVDJOBPYBQFWSTN-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.73
Rot. Bonds6

About N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide

N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide (PubChem CID 109361908) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide
PubChem CID109361908
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC NameN-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(C)n1
InChIInChI=1S/C17H18ClF3N4O/c1-3-4-7-22-16(26)14-9-15(24-10(2)23-14)25-11-5-6-13(18)12(8-11)17(19,20)21/h5-6,8-9H,3-4,7H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyVDJOBPYBQFWSTN-UHFFFAOYSA-N
XLogP4.73
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide
CID 109373874
6-[4-chloro-3-(trifluoromethyl)anilino]-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360745
6-(3-chloro-4-methoxyanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846848
6-(4-fluoroanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846839
N-butyl-6-(4-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109361864
6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846850
6-(3-chloro-4-methylanilino)-N-(3-methoxypropyl)-2-methylpyrimidine-4-carboxamide
CID 109365263
1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 70673707
6-(3-acetamidoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846868
N-butyl-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109361834
6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109373594
N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 139036224

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide (CID 109361908) is N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide is CCCCNC(=O)c1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(C)n1.
What is the InChIKey of N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide?
The InChIKey is VDJOBPYBQFWSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-3-4-7-22-16(26)14-9-15(24-10(2)23-14)25-11-5-6-13(18)12(8-11)17(19,20)21/h5-6,8-9H,3-4,7H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide?
N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide has a molecular weight of 386.81 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109361908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).