2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride

C21H27ClF3N5O — CID 87873625

IUPAC2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride
SMILESCCN(C)c1cc(NC2CCC(c3c(C(N)=O)cc(F)c(F)c3F)CC2)nc(C)n1.Cl
InChIInChI=1S/C21H26F3N5O.ClH/c1-4-29(3)17-10-16(26-11(2)27-17)28-13-7-5-12(6-8-13)18-14(21(25)30)9-15(22)19(23)20(18)24;/h9-10,12-13H,4-8H2,1-3H3,(H2,25,30)(H,26,27,28);1H
InChIKeyZQVWJDWYOPWSKY-UHFFFAOYSA-N
MW457.93 g/mol
LogP4.32
Rot. Bonds6

About 2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride

2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride (PubChem CID 87873625) has the molecular formula C21H27ClF3N5O and a molecular weight of 457.93 g/mol. Its IUPAC name is 2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride
PubChem CID87873625
Molecular FormulaC21H27ClF3N5O
Molecular Weight457.93 g/mol
Exact Mass457.19
IUPAC Name2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride
SMILESCCN(C)c1cc(NC2CCC(c3c(C(N)=O)cc(F)c(F)c3F)CC2)nc(C)n1.Cl
InChIInChI=1S/C21H26F3N5O.ClH/c1-4-29(3)17-10-16(26-11(2)27-17)28-13-7-5-12(6-8-13)18-14(21(25)30)9-15(22)19(23)20(18)24;/h9-10,12-13H,4-8H2,1-3H3,(H2,25,30)(H,26,27,28);1H
InChIKeyZQVWJDWYOPWSKY-UHFFFAOYSA-N
XLogP4.32
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride?
The IUPAC name of 2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride (CID 87873625) is 2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride.
What is the SMILES notation for 2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride?
The canonical SMILES for 2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride is CCN(C)c1cc(NC2CCC(c3c(C(N)=O)cc(F)c(F)c3F)CC2)nc(C)n1.Cl.
What is the InChIKey of 2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride?
The InChIKey is ZQVWJDWYOPWSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O.ClH/c1-4-29(3)17-10-16(26-11(2)27-17)28-13-7-5-12(6-8-13)18-14(21(25)30)9-15(22)19(23)20(18)24;/h9-10,12-13H,4-8H2,1-3H3,(H2,25,30)(H,26,27,28);1H.
What are the key properties of 2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride?
2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride has a molecular weight of 457.93 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[ethyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide;hydrochloride is sourced from PubChem (CID 87873625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).