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

C17H18ClF3N4O — CID 109373874

IUPACN-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(C(=O)NC(C)(C)C)n1
InChIInChI=1S/C17H18ClF3N4O/c1-9-22-13(15(26)25-16(2,3)4)8-14(23-9)24-10-5-6-12(18)11(7-10)17(19,20)21/h5-8H,1-4H3,(H,25,26)(H,22,23,24)
InChIKeyUTQQYSYVBBDQDL-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.73
Rot. Bonds3

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

N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide (PubChem CID 109373874) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide
PubChem CID109373874
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC NameN-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(C(=O)NC(C)(C)C)n1
InChIInChI=1S/C17H18ClF3N4O/c1-9-22-13(15(26)25-16(2,3)4)8-14(23-9)24-10-5-6-12(18)11(7-10)17(19,20)21/h5-8H,1-4H3,(H,25,26)(H,22,23,24)
InChIKeyUTQQYSYVBBDQDL-UHFFFAOYSA-N
XLogP4.73
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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

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Related Compounds

6-[4-chloro-3-(trifluoromethyl)anilino]-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360745
N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide
CID 109361908
N-tert-butyl-6-[4-(dimethylamino)anilino]-2-methylpyrimidine-4-carboxamide
CID 109373851
1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 70673707
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610
2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112924846
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110863765
2-methyl-6-(4-methylanilino)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 112848375
6-(3,4-dichloroanilino)-N-(2-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849857
N-tert-butyl-6-(3,4-dichloroanilino)pyridazine-3-carboxamide
CID 109124934
6-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849936
6-[4-chloro-3-(trifluoromethyl)anilino]-N-cyclopropylpyrimidine-4-carboxamide
CID 109339391

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide (CID 109373874) is N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide is Cc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(C(=O)NC(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide?
The InChIKey is UTQQYSYVBBDQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-9-22-13(15(26)25-16(2,3)4)8-14(23-9)24-10-5-6-12(18)11(7-10)17(19,20)21/h5-8H,1-4H3,(H,25,26)(H,22,23,24).
What are the key properties of N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide?
N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide has a molecular weight of 386.81 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109373874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).