2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine

C14H17ClN4S — CID 80978353

IUPAC2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine
SMILESCc1ccnc(Sc2nc(C(C)(C)C)nc(Cl)c2C)n1
InChIInChI=1S/C14H17ClN4S/c1-8-6-7-16-13(17-8)20-11-9(2)10(15)18-12(19-11)14(3,4)5/h6-7H,1-5H3
InChIKeyKJIOMJSGDLQSJS-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.99
Rot. Bonds2

About 2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine

2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine (PubChem CID 80978353) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine
PubChem CID80978353
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine
SMILESCc1ccnc(Sc2nc(C(C)(C)C)nc(Cl)c2C)n1
InChIInChI=1S/C14H17ClN4S/c1-8-6-7-16-13(17-8)20-11-9(2)10(15)18-12(19-11)14(3,4)5/h6-7H,1-5H3
InChIKeyKJIOMJSGDLQSJS-UHFFFAOYSA-N
XLogP3.99
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine (CID 80978353) is 2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine is Cc1ccnc(Sc2nc(C(C)(C)C)nc(Cl)c2C)n1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine?
The InChIKey is KJIOMJSGDLQSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-8-6-7-16-13(17-8)20-11-9(2)10(15)18-12(19-11)14(3,4)5/h6-7H,1-5H3.
What are the key properties of 2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine?
2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine has a molecular weight of 308.84 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine is sourced from PubChem (CID 80978353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).