1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol

C14H19ClF3N3O — CID 21252680

IUPAC1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol
SMILESCCc1ncnc(NC2CCC(C(O)C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C14H19ClF3N3O/c1-2-10-11(15)13(20-7-19-10)21-9-5-3-8(4-6-9)12(22)14(16,17)18/h7-9,12,22H,2-6H2,1H3,(H,19,20,21)
InChIKeyVKAZGWLSPACIQQ-UHFFFAOYSA-N
MW337.77 g/mol
LogP3.59
Rot. Bonds4

About 1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol

1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol (PubChem CID 21252680) has the molecular formula C14H19ClF3N3O and a molecular weight of 337.77 g/mol. Its IUPAC name is 1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol
PubChem CID21252680
Molecular FormulaC14H19ClF3N3O
Molecular Weight337.77 g/mol
Exact Mass337.12
IUPAC Name1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol
SMILESCCc1ncnc(NC2CCC(C(O)C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C14H19ClF3N3O/c1-2-10-11(15)13(20-7-19-10)21-9-5-3-8(4-6-9)12(22)14(16,17)18/h7-9,12,22H,2-6H2,1H3,(H,19,20,21)
InChIKeyVKAZGWLSPACIQQ-UHFFFAOYSA-N
XLogP3.59
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol (CID 21252680) is 1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol is CCc1ncnc(NC2CCC(C(O)C(F)(F)F)CC2)c1Cl.
What is the InChIKey of 1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol?
The InChIKey is VKAZGWLSPACIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N3O/c1-2-10-11(15)13(20-7-19-10)21-9-5-3-8(4-6-9)12(22)14(16,17)18/h7-9,12,22H,2-6H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol?
1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol has a molecular weight of 337.77 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-6-ethylpyrimidin-4-yl)amino]cyclohexyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 21252680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).