2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide

C17H21F3N6O — CID 168879402

IUPAC2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NCC(F)(F)F)CC2)nc(-n2ccnc2)n1
InChIInChI=1S/C17H21F3N6O/c1-11-8-14(25-16(23-11)26-7-6-21-10-26)15(27)24-13-4-2-12(3-5-13)22-9-17(18,19)20/h6-8,10,12-13,22H,2-5,9H2,1H3,(H,24,27)
InChIKeyITFCOIJVQXVUMM-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.16
Rot. Bonds5

About 2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide

2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide (PubChem CID 168879402) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide
PubChem CID168879402
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NCC(F)(F)F)CC2)nc(-n2ccnc2)n1
InChIInChI=1S/C17H21F3N6O/c1-11-8-14(25-16(23-11)26-7-6-21-10-26)15(27)24-13-4-2-12(3-5-13)22-9-17(18,19)20/h6-8,10,12-13,22H,2-5,9H2,1H3,(H,24,27)
InChIKeyITFCOIJVQXVUMM-UHFFFAOYSA-N
XLogP2.16
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide (CID 168879402) is 2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide is Cc1cc(C(=O)NC2CCC(NCC(F)(F)F)CC2)nc(-n2ccnc2)n1.
What is the InChIKey of 2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide?
The InChIKey is ITFCOIJVQXVUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-11-8-14(25-16(23-11)26-7-6-21-10-26)15(27)24-13-4-2-12(3-5-13)22-9-17(18,19)20/h6-8,10,12-13,22H,2-5,9H2,1H3,(H,24,27).
What are the key properties of 2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide?
2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide has a molecular weight of 382.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-6-methyl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 168879402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).