2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine

C16H19ClN2OS — CID 80973267

IUPAC2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine
SMILESCSc1ccc(Oc2nc(C(C)(C)C)nc(Cl)c2C)cc1
InChIInChI=1S/C16H19ClN2OS/c1-10-13(17)18-15(16(2,3)4)19-14(10)20-11-6-8-12(21-5)9-7-11/h6-9H,1-5H3
InChIKeyNFVWCWPJWMHABA-UHFFFAOYSA-N
MW322.86 g/mol
LogP5.25
Rot. Bonds3

About 2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine

2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine (PubChem CID 80973267) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine
PubChem CID80973267
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine
SMILESCSc1ccc(Oc2nc(C(C)(C)C)nc(Cl)c2C)cc1
InChIInChI=1S/C16H19ClN2OS/c1-10-13(17)18-15(16(2,3)4)19-14(10)20-11-6-8-12(21-5)9-7-11/h6-9H,1-5H3
InChIKeyNFVWCWPJWMHABA-UHFFFAOYSA-N
XLogP5.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.86
LogP ≤ 55.25
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-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine (CID 80973267) is 2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine is CSc1ccc(Oc2nc(C(C)(C)C)nc(Cl)c2C)cc1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine?
The InChIKey is NFVWCWPJWMHABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c1-10-13(17)18-15(16(2,3)4)19-14(10)20-11-6-8-12(21-5)9-7-11/h6-9H,1-5H3.
What are the key properties of 2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine?
2-tert-butyl-4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine has a molecular weight of 322.86 g/mol, XLogP of 5.25, 3 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-5-methyl-6-(4-methylsulfanylphenoxy)pyrimidine is sourced from PubChem (CID 80973267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).