2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine

C12H15ClN4 — CID 80951019

IUPAC2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine
SMILESCc1nccn1-c1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C12H15ClN4/c1-8-14-5-6-17(8)10-7-9(13)15-11(16-10)12(2,3)4/h5-7H,1-4H3
InChIKeyDMGMTWKUYLOKDS-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.92
Rot. Bonds1

About 2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine

2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine (PubChem CID 80951019) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine
PubChem CID80951019
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine
SMILESCc1nccn1-c1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C12H15ClN4/c1-8-14-5-6-17(8)10-7-9(13)15-11(16-10)12(2,3)4/h5-7H,1-4H3
InChIKeyDMGMTWKUYLOKDS-UHFFFAOYSA-N
XLogP2.92
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine (CID 80951019) is 2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine is Cc1nccn1-c1cc(Cl)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine?
The InChIKey is DMGMTWKUYLOKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-8-14-5-6-17(8)10-7-9(13)15-11(16-10)12(2,3)4/h5-7H,1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine?
2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine has a molecular weight of 250.73 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-(2-methylimidazol-1-yl)pyrimidine is sourced from PubChem (CID 80951019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).