N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide

C17H18ClF3N4O — CID 109354252

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCC(C)CCNc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ncn1
InChIInChI=1S/C17H18ClF3N4O/c1-10(2)5-6-22-15-8-14(23-9-24-15)16(26)25-13-7-11(17(19,20)21)3-4-12(13)18/h3-4,7-10H,5-6H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyGPYKJVNTARBHCH-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.86
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide (PubChem CID 109354252) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide
PubChem CID109354252
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCC(C)CCNc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ncn1
InChIInChI=1S/C17H18ClF3N4O/c1-10(2)5-6-22-15-8-14(23-9-24-15)16(26)25-13-7-11(17(19,20)21)3-4-12(13)18/h3-4,7-10H,5-6H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyGPYKJVNTARBHCH-UHFFFAOYSA-N
XLogP4.86
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 ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340340
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311806
N-(5-chloro-2-methylphenyl)-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109354221
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(2-methylpropylamino)pyridine-2-carboxamide
CID 109181346
6-(2-methylpropylamino)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109340331
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide
CID 108951833
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360128
N-(2,6-dimethylphenyl)-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109354203
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22541281
6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide
CID 109361692
methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109340339
6-[2-chloro-5-(trifluoromethyl)anilino]-N-cyclopentylpyrimidine-4-carboxamide
CID 109341522

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide (CID 109354252) is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide is CC(C)CCNc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ncn1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide?
The InChIKey is GPYKJVNTARBHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-10(2)5-6-22-15-8-14(23-9-24-15)16(26)25-13-7-11(17(19,20)21)3-4-12(13)18/h3-4,7-10H,5-6H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide has a molecular weight of 386.81 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109354252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).