4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine

C12H20N2S — CID 130272003

IUPAC4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine
SMILESCC(C)CSc1cc(C(C)(C)C)ncn1
InChIInChI=1S/C12H20N2S/c1-9(2)7-15-11-6-10(12(3,4)5)13-8-14-11/h6,8-9H,7H2,1-5H3
InChIKeyBTYHVZRYVLDLFV-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.52
Rot. Bonds3

About 4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine

4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine (PubChem CID 130272003) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine
PubChem CID130272003
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine
SMILESCC(C)CSc1cc(C(C)(C)C)ncn1
InChIInChI=1S/C12H20N2S/c1-9(2)7-15-11-6-10(12(3,4)5)13-8-14-11/h6,8-9H,7H2,1-5H3
InChIKeyBTYHVZRYVLDLFV-UHFFFAOYSA-N
XLogP3.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.52
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-(2-methylpropylsulfanyl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine (CID 130272003) is 4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine is CC(C)CSc1cc(C(C)(C)C)ncn1.
What is the InChIKey of 4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine?
The InChIKey is BTYHVZRYVLDLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-9(2)7-15-11-6-10(12(3,4)5)13-8-14-11/h6,8-9H,7H2,1-5H3.
What are the key properties of 4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine?
4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine has a molecular weight of 224.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(2-methylpropylsulfanyl)pyrimidine is sourced from PubChem (CID 130272003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).