2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine

C13H19ClFN3O — CID 90950055

IUPAC2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine
SMILESCCC1C(Nc2nc(Cl)ncc2F)CCCC1OC
InChIInChI=1S/C13H19ClFN3O/c1-3-8-10(5-4-6-11(8)19-2)17-12-9(15)7-16-13(14)18-12/h7-8,10-11H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyDZKLRZNBAPVDFO-UHFFFAOYSA-N
MW287.77 g/mol
LogP3.27
Rot. Bonds4

About 2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine

2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine (PubChem CID 90950055) has the molecular formula C13H19ClFN3O and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine
PubChem CID90950055
Molecular FormulaC13H19ClFN3O
Molecular Weight287.77 g/mol
Exact Mass287.12
IUPAC Name2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine
SMILESCCC1C(Nc2nc(Cl)ncc2F)CCCC1OC
InChIInChI=1S/C13H19ClFN3O/c1-3-8-10(5-4-6-11(8)19-2)17-12-9(15)7-16-13(14)18-12/h7-8,10-11H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyDZKLRZNBAPVDFO-UHFFFAOYSA-N
XLogP3.27
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine (CID 90950055) is 2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine is CCC1C(Nc2nc(Cl)ncc2F)CCCC1OC.
What is the InChIKey of 2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine?
The InChIKey is DZKLRZNBAPVDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O/c1-3-8-10(5-4-6-11(8)19-2)17-12-9(15)7-16-13(14)18-12/h7-8,10-11H,3-6H2,1-2H3,(H,16,17,18).
What are the key properties of 2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine?
2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine has a molecular weight of 287.77 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-ethyl-3-methoxycyclohexyl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 90950055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).