N-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol

C22H31F2N5O3 — CID 166480907

IUPACN-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol
SMILESCO.Cn1cncc1-c1nc(C(=O)NC2CCCCC2)cc(C2(O)CCC(F)(F)CC2)n1
InChIInChI=1S/C21H27F2N5O2.CH4O/c1-28-13-24-12-16(28)18-26-15(19(29)25-14-5-3-2-4-6-14)11-17(27-18)20(30)7-9-21(22,23)10-8-20;1-2/h11-14,30H,2-10H2,1H3,(H,25,29);2H,1H3
InChIKeyBMQBSNHGCGYXBM-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.94
Rot. Bonds4

About N-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol

N-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol (PubChem CID 166480907) has the molecular formula C22H31F2N5O3 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol.

Molecular Properties

Compound NameN-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol
PubChem CID166480907
Molecular FormulaC22H31F2N5O3
Molecular Weight451.52 g/mol
Exact Mass451.24
IUPAC NameN-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol
SMILESCO.Cn1cncc1-c1nc(C(=O)NC2CCCCC2)cc(C2(O)CCC(F)(F)CC2)n1
InChIInChI=1S/C21H27F2N5O2.CH4O/c1-28-13-24-12-16(28)18-26-15(19(29)25-14-5-3-2-4-6-14)11-17(27-18)20(30)7-9-21(22,23)10-8-20;1-2/h11-14,30H,2-10H2,1H3,(H,25,29);2H,1H3
InChIKeyBMQBSNHGCGYXBM-UHFFFAOYSA-N
XLogP2.94
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclobutyl-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide;propan-2-ol
CID 166481588
N-cyclohexyl-6-(3-methylimidazol-4-yl)pyrazine-2-carboxamide;difluoromethane
CID 166481244
N-[4-(difluoromethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide
CID 166481701
N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide
CID 166481300
6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide
CID 166481298
N-cyclopentyl-3-methylimidazole-4-carboxamide
CID 110848735
N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen
CID 166481252
N-(4-hydroxycyclohexyl)-4-(3-methylimidazol-4-yl)pyrimidine-2-carboxamide
CID 166481201
N-cycloheptyl-2-methyltriazole-4-carboxamide
CID 110691433
N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-(3-methylimidazol-4-yl)pyrazine-2-carboxamide
CID 166481092
6-cyclobutyl-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide
CID 166481158
N-cyclooctyl-1-methyl-2-oxopyridine-4-carboxamide
CID 103610769

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol?
The IUPAC name of N-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol (CID 166480907) is N-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol.
What is the SMILES notation for N-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol?
The canonical SMILES for N-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol is CO.Cn1cncc1-c1nc(C(=O)NC2CCCCC2)cc(C2(O)CCC(F)(F)CC2)n1.
What is the InChIKey of N-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol?
The InChIKey is BMQBSNHGCGYXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O2.CH4O/c1-28-13-24-12-16(28)18-26-15(19(29)25-14-5-3-2-4-6-14)11-17(27-18)20(30)7-9-21(22,23)10-8-20;1-2/h11-14,30H,2-10H2,1H3,(H,25,29);2H,1H3.
What are the key properties of N-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol?
N-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol has a molecular weight of 451.52 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-(4,4-difluoro-1-hydroxycyclohexyl)-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methanol is sourced from PubChem (CID 166480907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).