5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine

C14H20BrClN2 — CID 66292560

IUPAC5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine
SMILESCC(C)(C)c1nc(C2CCCCC2)nc(Cl)c1Br
InChIInChI=1S/C14H20BrClN2/c1-14(2,3)11-10(15)12(16)18-13(17-11)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
InChIKeyMXWWVEYDNKFSJH-UHFFFAOYSA-N
MW331.69 g/mol
LogP5.24
Rot. Bonds1

About 5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine

5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine (PubChem CID 66292560) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine
PubChem CID66292560
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC Name5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine
SMILESCC(C)(C)c1nc(C2CCCCC2)nc(Cl)c1Br
InChIInChI=1S/C14H20BrClN2/c1-14(2,3)11-10(15)12(16)18-13(17-11)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
InChIKeyMXWWVEYDNKFSJH-UHFFFAOYSA-N
XLogP5.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.69
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine?
The IUPAC name of 5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine (CID 66292560) is 5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine.
What is the SMILES notation for 5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine?
The canonical SMILES for 5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine is CC(C)(C)c1nc(C2CCCCC2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine?
The InChIKey is MXWWVEYDNKFSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2/c1-14(2,3)11-10(15)12(16)18-13(17-11)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3.
What are the key properties of 5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine?
5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine has a molecular weight of 331.69 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-6-chloro-2-cyclohexylpyrimidine is sourced from PubChem (CID 66292560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).