4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine

C16H24ClIN2O — CID 116746394

IUPAC4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine
SMILESCOC(c1nc(Cl)c(I)c(CC(C)C)n1)C1CCCCC1
InChIInChI=1S/C16H24ClIN2O/c1-10(2)9-12-13(18)15(17)20-16(19-12)14(21-3)11-7-5-4-6-8-11/h10-11,14H,4-9H2,1-3H3
InChIKeyWRJLUKWOLIDHFH-UHFFFAOYSA-N
MW422.74 g/mol
LogP5.20
Rot. Bonds5

About 4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine

4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine (PubChem CID 116746394) has the molecular formula C16H24ClIN2O and a molecular weight of 422.74 g/mol. Its IUPAC name is 4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine
PubChem CID116746394
Molecular FormulaC16H24ClIN2O
Molecular Weight422.74 g/mol
Exact Mass422.06
IUPAC Name4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine
SMILESCOC(c1nc(Cl)c(I)c(CC(C)C)n1)C1CCCCC1
InChIInChI=1S/C16H24ClIN2O/c1-10(2)9-12-13(18)15(17)20-16(19-12)14(21-3)11-7-5-4-6-8-11/h10-11,14H,4-9H2,1-3H3
InChIKeyWRJLUKWOLIDHFH-UHFFFAOYSA-N
XLogP5.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 55.20
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

4,6-dichloro-2-[cyclohexyl(methoxy)methyl]-5-ethylpyrimidine
CID 116745974
4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodopyrimidine
CID 116746300
4-chloro-2-[cyclopropyl(ethoxy)methyl]-5-iodo-6-propylpyrimidine
CID 116706453
4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 116740150
4-chloro-2-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-6-(2-methylpropyl)pyrimidine
CID 116706684
5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole
CID 116782495
2-[cyclohexyl(methoxy)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742512
2-[cyclohexyl(methoxy)methyl]-6-ethyl-N,5-dimethylpyrimidin-4-amine
CID 116776346
2-[cyclohexyl(methoxy)methyl]-5-iodopyrimidin-4-amine
CID 116777085
5-bromo-2-[cyclopropyl(methoxy)methyl]-6-(2-methylpropyl)-N-propylpyrimidin-4-amine
CID 116730005
3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-amine
CID 116743450
[3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazol-5-yl]methanol
CID 116782477

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine?
The IUPAC name of 4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine (CID 116746394) is 4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine?
The canonical SMILES for 4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine is COC(c1nc(Cl)c(I)c(CC(C)C)n1)C1CCCCC1.
What is the InChIKey of 4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine?
The InChIKey is WRJLUKWOLIDHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClIN2O/c1-10(2)9-12-13(18)15(17)20-16(19-12)14(21-3)11-7-5-4-6-8-11/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine?
4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine has a molecular weight of 422.74 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine is sourced from PubChem (CID 116746394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).