2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine

C18H23ClN2 — CID 43557498

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine
SMILESCc1cc(Cl)nc(Cc2c(C)cc(C(C)(C)C)cc2C)n1
InChIInChI=1S/C18H23ClN2/c1-11-7-14(18(4,5)6)8-12(2)15(11)10-17-20-13(3)9-16(19)21-17/h7-9H,10H2,1-6H3
InChIKeyDEFRVIXBKXJTOI-UHFFFAOYSA-N
MW302.85 g/mol
LogP4.94
Rot. Bonds2

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine

2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine (PubChem CID 43557498) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine
PubChem CID43557498
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine
SMILESCc1cc(Cl)nc(Cc2c(C)cc(C(C)(C)C)cc2C)n1
InChIInChI=1S/C18H23ClN2/c1-11-7-14(18(4,5)6)8-12(2)15(11)10-17-20-13(3)9-16(19)21-17/h7-9H,10H2,1-6H3
InChIKeyDEFRVIXBKXJTOI-UHFFFAOYSA-N
XLogP4.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine (CID 43557498) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine is Cc1cc(Cl)nc(Cc2c(C)cc(C(C)(C)C)cc2C)n1.
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine?
The InChIKey is DEFRVIXBKXJTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-11-7-14(18(4,5)6)8-12(2)15(11)10-17-20-13(3)9-16(19)21-17/h7-9H,10H2,1-6H3.
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine?
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine has a molecular weight of 302.85 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine is sourced from PubChem (CID 43557498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).