4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine

C16H24ClIN2O — CID 116746228

IUPAC4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine
SMILESCCOC1(c2nc(Cl)c(I)c(C(C)C)n2)CCCC(C)C1
InChIInChI=1S/C16H24ClIN2O/c1-5-21-16(8-6-7-11(4)9-16)15-19-13(10(2)3)12(18)14(17)20-15/h10-11H,5-9H2,1-4H3
InChIKeyXWSMOVWDGWJSHV-UHFFFAOYSA-N
MW422.74 g/mol
LogP5.30
Rot. Bonds4

About 4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine

4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine (PubChem CID 116746228) has the molecular formula C16H24ClIN2O and a molecular weight of 422.74 g/mol. Its IUPAC name is 4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine
PubChem CID116746228
Molecular FormulaC16H24ClIN2O
Molecular Weight422.74 g/mol
Exact Mass422.06
IUPAC Name4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine
SMILESCCOC1(c2nc(Cl)c(I)c(C(C)C)n2)CCCC(C)C1
InChIInChI=1S/C16H24ClIN2O/c1-5-21-16(8-6-7-11(4)9-16)15-19-13(10(2)3)12(18)14(17)20-15/h10-11H,5-9H2,1-4H3
InChIKeyXWSMOVWDGWJSHV-UHFFFAOYSA-N
XLogP5.30
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-6-propan-2-ylpyrimidine
CID 116745747
5-bromo-4-chloro-2-(1-methoxy-3-methylcyclohexyl)-6-propan-2-ylpyrimidine
CID 116746223
4-chloro-5-iodo-6-(methoxymethyl)-2-(1-methoxy-3-methylcyclohexyl)pyrimidine
CID 116746275
4,6-dichloro-2-(1-ethoxycyclopentyl)-5-propan-2-ylpyrimidine
CID 116746016
2-(1-ethoxy-3-methylcyclohexyl)-4-propan-2-yl-1,3-thiazole
CID 116782722
N-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 116742888
4-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 116742839
N-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 116742896
(1S)-1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900379
1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 116742898
2-(1-ethoxy-3-methylcyclohexyl)-N-ethyl-5,6-dimethylpyrimidin-4-amine
CID 116776123
1-cyclopropyl-2-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 116780837

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine (CID 116746228) is 4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine is CCOC1(c2nc(Cl)c(I)c(C(C)C)n2)CCCC(C)C1.
What is the InChIKey of 4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine?
The InChIKey is XWSMOVWDGWJSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClIN2O/c1-5-21-16(8-6-7-11(4)9-16)15-19-13(10(2)3)12(18)14(17)20-15/h10-11H,5-9H2,1-4H3.
What are the key properties of 4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine?
4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine has a molecular weight of 422.74 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-6-propan-2-ylpyrimidine is sourced from PubChem (CID 116746228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).