1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol

C13H19ClFN3O — CID 79076102

IUPAC1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol
SMILESCCC1CCC(O)(CNc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C13H19ClFN3O/c1-2-9-3-5-13(19,6-4-9)8-17-11-10(15)7-16-12(14)18-11/h7,9,19H,2-6,8H2,1H3,(H,16,17,18)
InChIKeyBSAAYSKOHXVTQL-UHFFFAOYSA-N
MW287.77 g/mol
LogP3.01
Rot. Bonds4

About 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol

1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol (PubChem CID 79076102) has the molecular formula C13H19ClFN3O and a molecular weight of 287.77 g/mol. Its IUPAC name is 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol
PubChem CID79076102
Molecular FormulaC13H19ClFN3O
Molecular Weight287.77 g/mol
Exact Mass287.12
IUPAC Name1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol
SMILESCCC1CCC(O)(CNc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C13H19ClFN3O/c1-2-9-3-5-13(19,6-4-9)8-17-11-10(15)7-16-12(14)18-11/h7,9,19H,2-6,8H2,1H3,(H,16,17,18)
InChIKeyBSAAYSKOHXVTQL-UHFFFAOYSA-N
XLogP3.01
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol?
The IUPAC name of 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol (CID 79076102) is 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol?
The canonical SMILES for 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol is CCC1CCC(O)(CNc2nc(Cl)ncc2F)CC1.
What is the InChIKey of 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol?
The InChIKey is BSAAYSKOHXVTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O/c1-2-9-3-5-13(19,6-4-9)8-17-11-10(15)7-16-12(14)18-11/h7,9,19H,2-6,8H2,1H3,(H,16,17,18).
What are the key properties of 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol?
1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol has a molecular weight of 287.77 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol is sourced from PubChem (CID 79076102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).