2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine

C18H21ClN2 — CID 114606804

IUPAC2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(-c2ccccc2C2CCC2)n1
InChIInChI=1S/C18H21ClN2/c1-18(2,3)17-20-15(11-16(19)21-17)14-10-5-4-9-13(14)12-7-6-8-12/h4-5,9-12H,6-8H2,1-3H3
InChIKeyPDSZGVBXIHENSW-UHFFFAOYSA-N
MW300.83 g/mol
LogP5.36
Rot. Bonds2

About 2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine

2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine (PubChem CID 114606804) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine
PubChem CID114606804
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(-c2ccccc2C2CCC2)n1
InChIInChI=1S/C18H21ClN2/c1-18(2,3)17-20-15(11-16(19)21-17)14-10-5-4-9-13(14)12-7-6-8-12/h4-5,9-12H,6-8H2,1-3H3
InChIKeyPDSZGVBXIHENSW-UHFFFAOYSA-N
XLogP5.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.83
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-6-(2-cyclobutylphenyl)-2-propylpyrimidine
CID 114606761
2-chloro-6-(2-cyclobutylphenyl)pyridine
CID 114606707
2-tert-butyl-4-chloro-6-cyclopropylpyrimidine
CID 63355304
2-tert-butyl-4-chloro-6-(2-propan-2-yloxyphenyl)pyrimidine
CID 80946930
2-tert-butyl-4-chloro-6-(3-fluoro-2-methylphenyl)pyrimidine
CID 115502930
2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine
CID 80953036
6-(2-cyclobutylphenyl)-N-ethyl-2-methylpyrimidin-4-amine
CID 114607065
2-tert-butyl-4-chloro-6-(2,4,5-trifluorophenyl)pyrimidine
CID 115503244
6-(2-cyclobutylphenyl)-2-(methoxymethyl)pyrimidin-4-amine
CID 114607055
2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 22972033
2-tert-butyl-4-chloro-6-(4-methoxy-2-methylphenyl)pyrimidine
CID 80952600
2-tert-butyl-4-chloro-6-(2,6-dimethoxyphenyl)pyrimidine
CID 116811210

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine (CID 114606804) is 2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine is CC(C)(C)c1nc(Cl)cc(-c2ccccc2C2CCC2)n1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine?
The InChIKey is PDSZGVBXIHENSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2/c1-18(2,3)17-20-15(11-16(19)21-17)14-10-5-4-9-13(14)12-7-6-8-12/h4-5,9-12H,6-8H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine?
2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine has a molecular weight of 300.83 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine is sourced from PubChem (CID 114606804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).