4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine

C13H18ClFN2O — CID 116746039

IUPAC4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine
SMILESCOC1(c2nc(C)c(F)c(Cl)n2)CCCCCC1
InChIInChI=1S/C13H18ClFN2O/c1-9-10(15)11(14)17-12(16-9)13(18-2)7-5-3-4-6-8-13/h3-8H2,1-2H3
InChIKeyVOINMLHKXBKFJP-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.77
Rot. Bonds2

About 4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine

4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine (PubChem CID 116746039) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine
PubChem CID116746039
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine
SMILESCOC1(c2nc(C)c(F)c(Cl)n2)CCCCCC1
InChIInChI=1S/C13H18ClFN2O/c1-9-10(15)11(14)17-12(16-9)13(18-2)7-5-3-4-6-8-13/h3-8H2,1-2H3
InChIKeyVOINMLHKXBKFJP-UHFFFAOYSA-N
XLogP3.77
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine?
The IUPAC name of 4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine (CID 116746039) is 4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine.
What is the SMILES notation for 4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine?
The canonical SMILES for 4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine is COC1(c2nc(C)c(F)c(Cl)n2)CCCCCC1.
What is the InChIKey of 4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine?
The InChIKey is VOINMLHKXBKFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-9-10(15)11(14)17-12(16-9)13(18-2)7-5-3-4-6-8-13/h3-8H2,1-2H3.
What are the key properties of 4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine?
4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine has a molecular weight of 272.75 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine is sourced from PubChem (CID 116746039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).