4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide

C20H23ClF3N5O — CID 86640079

IUPAC4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESCNc1cc(Cl)nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C20H23ClF3N5O/c1-25-17-10-16(21)28-19(29-17)27-14-8-6-12(7-9-14)18(30)26-11-13-4-2-3-5-15(13)20(22,23)24/h2-5,10,12,14H,6-9,11H2,1H3,(H,26,30)(H2,25,27,28,29)
InChIKeyODPXCSMEEJRJNR-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.48
Rot. Bonds6

About 4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide

4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 86640079) has the molecular formula C20H23ClF3N5O and a molecular weight of 441.89 g/mol. Its IUPAC name is 4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
PubChem CID86640079
Molecular FormulaC20H23ClF3N5O
Molecular Weight441.89 g/mol
Exact Mass441.15
IUPAC Name4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESCNc1cc(Cl)nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C20H23ClF3N5O/c1-25-17-10-16(21)28-19(29-17)27-14-8-6-12(7-9-14)18(30)26-11-13-4-2-3-5-15(13)20(22,23)24/h2-5,10,12,14H,6-9,11H2,1H3,(H,26,30)(H2,25,27,28,29)
InChIKeyODPXCSMEEJRJNR-UHFFFAOYSA-N
XLogP4.48
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (CID 86640079) is 4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is CNc1cc(Cl)nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is ODPXCSMEEJRJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O/c1-25-17-10-16(21)28-19(29-17)27-14-8-6-12(7-9-14)18(30)26-11-13-4-2-3-5-15(13)20(22,23)24/h2-5,10,12,14H,6-9,11H2,1H3,(H,26,30)(H2,25,27,28,29).
What are the key properties of 4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(methylamino)pyrimidin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 86640079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).