4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine

C16H22Cl2N2O — CID 116746440

IUPAC4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine
SMILESCOC1(c2nc(Cl)c(C3CCCC3)c(Cl)n2)CCCCC1
InChIInChI=1S/C16H22Cl2N2O/c1-21-16(9-5-2-6-10-16)15-19-13(17)12(14(18)20-15)11-7-3-4-8-11/h11H,2-10H2,1H3
InChIKeyYKLMYVZKEQWCRI-UHFFFAOYSA-N
MW329.27 g/mol
LogP5.25
Rot. Bonds3

About 4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine

4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine (PubChem CID 116746440) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is 4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine
PubChem CID116746440
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine
SMILESCOC1(c2nc(Cl)c(C3CCCC3)c(Cl)n2)CCCCC1
InChIInChI=1S/C16H22Cl2N2O/c1-21-16(9-5-2-6-10-16)15-19-13(17)12(14(18)20-15)11-7-3-4-8-11/h11H,2-10H2,1H3
InChIKeyYKLMYVZKEQWCRI-UHFFFAOYSA-N
XLogP5.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.27
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine (CID 116746440) is 4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine is COC1(c2nc(Cl)c(C3CCCC3)c(Cl)n2)CCCCC1.
What is the InChIKey of 4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine?
The InChIKey is YKLMYVZKEQWCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O/c1-21-16(9-5-2-6-10-16)15-19-13(17)12(14(18)20-15)11-7-3-4-8-11/h11H,2-10H2,1H3.
What are the key properties of 4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine?
4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine has a molecular weight of 329.27 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-cyclopentyl-2-(1-methoxycyclohexyl)pyrimidine is sourced from PubChem (CID 116746440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).