4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile

C20H24F3N6O2+ — CID 131992265

IUPAC4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCc1cc(C(F)(F)F)c(CNc2ncc(C#N)c(NC3CCC(C)(O)CC3)n2)c[n+]1O
InChIInChI=1S/C20H24F3N6O2/c1-12-7-16(20(21,22)23)14(11-29(12)31)10-26-18-25-9-13(8-24)17(28-18)27-15-3-5-19(2,30)6-4-15/h7,9,11,15,30-31H,3-6,10H2,1-2H3,(H2,25,26,27,28)/q+1
InChIKeySWZRTZAMWMCFGN-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.92
Rot. Bonds5

About 4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile

4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 131992265) has the molecular formula C20H24F3N6O2+ and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile
PubChem CID131992265
Molecular FormulaC20H24F3N6O2+
Molecular Weight437.45 g/mol
Exact Mass437.19
IUPAC Name4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCc1cc(C(F)(F)F)c(CNc2ncc(C#N)c(NC3CCC(C)(O)CC3)n2)c[n+]1O
InChIInChI=1S/C20H24F3N6O2/c1-12-7-16(20(21,22)23)14(11-29(12)31)10-26-18-25-9-13(8-24)17(28-18)27-15-3-5-19(2,30)6-4-15/h7,9,11,15,30-31H,3-6,10H2,1-2H3,(H2,25,26,27,28)/q+1
InChIKeySWZRTZAMWMCFGN-UHFFFAOYSA-N
XLogP2.92
TPSA117.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile (CID 131992265) is 4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile is Cc1cc(C(F)(F)F)c(CNc2ncc(C#N)c(NC3CCC(C)(O)CC3)n2)c[n+]1O.
What is the InChIKey of 4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is SWZRTZAMWMCFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N6O2/c1-12-7-16(20(21,22)23)14(11-29(12)31)10-26-18-25-9-13(8-24)17(28-18)27-15-3-5-19(2,30)6-4-15/h7,9,11,15,30-31H,3-6,10H2,1-2H3,(H2,25,26,27,28)/q+1.
What are the key properties of 4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile?
4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 437.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 131992265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).