2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine

C13H19ClFN3 — CID 79076200

IUPAC2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine
SMILESCC1CCC(CCNc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C13H19ClFN3/c1-9-2-4-10(5-3-9)6-7-16-12-11(15)8-17-13(14)18-12/h8-10H,2-7H2,1H3,(H,16,17,18)
InChIKeyYVOPWRXRCJAKOL-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.90
Rot. Bonds4

About 2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine

2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine (PubChem CID 79076200) has the molecular formula C13H19ClFN3 and a molecular weight of 271.77 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine
PubChem CID79076200
Molecular FormulaC13H19ClFN3
Molecular Weight271.77 g/mol
Exact Mass271.13
IUPAC Name2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine
SMILESCC1CCC(CCNc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C13H19ClFN3/c1-9-2-4-10(5-3-9)6-7-16-12-11(15)8-17-13(14)18-12/h8-10H,2-7H2,1H3,(H,16,17,18)
InChIKeyYVOPWRXRCJAKOL-UHFFFAOYSA-N
XLogP3.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine (CID 79076200) is 2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine is CC1CCC(CCNc2nc(Cl)ncc2F)CC1.
What is the InChIKey of 2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine?
The InChIKey is YVOPWRXRCJAKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3/c1-9-2-4-10(5-3-9)6-7-16-12-11(15)8-17-13(14)18-12/h8-10H,2-7H2,1H3,(H,16,17,18).
What are the key properties of 2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine?
2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine has a molecular weight of 271.77 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[2-(4-methylcyclohexyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 79076200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).