4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine

C17H27ClN2O — CID 116745713

IUPAC4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine
SMILESCCOC(c1nc(Cl)cc(C(C)(C)C)n1)C1CCCCC1
InChIInChI=1S/C17H27ClN2O/c1-5-21-15(12-9-7-6-8-10-12)16-19-13(17(2,3)4)11-14(18)20-16/h11-12,15H,5-10H2,1-4H3
InChIKeyLRHWABCFAGZCFS-UHFFFAOYSA-N
MW310.87 g/mol
LogP5.09
Rot. Bonds4

About 4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine

4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine (PubChem CID 116745713) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine
PubChem CID116745713
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine
SMILESCCOC(c1nc(Cl)cc(C(C)(C)C)n1)C1CCCCC1
InChIInChI=1S/C17H27ClN2O/c1-5-21-15(12-9-7-6-8-10-12)16-19-13(17(2,3)4)11-14(18)20-16/h11-12,15H,5-10H2,1-4H3
InChIKeyLRHWABCFAGZCFS-UHFFFAOYSA-N
XLogP5.09
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.87
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine (CID 116745713) is 4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine is CCOC(c1nc(Cl)cc(C(C)(C)C)n1)C1CCCCC1.
What is the InChIKey of 4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine?
The InChIKey is LRHWABCFAGZCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-5-21-15(12-9-7-6-8-10-12)16-19-13(17(2,3)4)11-14(18)20-16/h11-12,15H,5-10H2,1-4H3.
What are the key properties of 4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine?
4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine has a molecular weight of 310.87 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-2-[cyclohexyl(ethoxy)methyl]pyrimidine is sourced from PubChem (CID 116745713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).