methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

C13H16F3N3O2 — CID 115616833

IUPACmethyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O2/c1-21-11(20)8-2-4-9(5-3-8)18-12-17-7-6-10(19-12)13(14,15)16/h6-9H,2-5H2,1H3,(H,17,18,19)
InChIKeyIHSIFOZPRXWCJQ-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.64
Rot. Bonds3

About methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 115616833) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
PubChem CID115616833
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Namemethyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O2/c1-21-11(20)8-2-4-9(5-3-8)18-12-17-7-6-10(19-12)13(14,15)16/h6-9H,2-5H2,1H3,(H,17,18,19)
InChIKeyIHSIFOZPRXWCJQ-UHFFFAOYSA-N
XLogP2.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 104576530
methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate
CID 133385767
4-N-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 18460887
N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 64584316
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 89480837
N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 84583285
methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 112731125
methyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate
CID 112689982
methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate
CID 118103404
4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one
CID 103952529
4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine
CID 75414193
tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 133496079

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (CID 115616833) is methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is IHSIFOZPRXWCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-21-11(20)8-2-4-9(5-3-8)18-12-17-7-6-10(19-12)13(14,15)16/h6-9H,2-5H2,1H3,(H,17,18,19).
What are the key properties of methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 115616833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).