2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine

C16H21N3OS — CID 80991175

IUPAC2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine
SMILESCOc1ccc(Sc2nc(C(C)(C)C)nc(N)c2C)cc1
InChIInChI=1S/C16H21N3OS/c1-10-13(17)18-15(16(2,3)4)19-14(10)21-12-8-6-11(20-5)7-9-12/h6-9H,1-5H3,(H2,17,18,19)
InChIKeyGTKOEDIVPJTIQQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.82
Rot. Bonds3

About 2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine

2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine (PubChem CID 80991175) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine
PubChem CID80991175
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine
SMILESCOc1ccc(Sc2nc(C(C)(C)C)nc(N)c2C)cc1
InChIInChI=1S/C16H21N3OS/c1-10-13(17)18-15(16(2,3)4)19-14(10)21-12-8-6-11(20-5)7-9-12/h6-9H,1-5H3,(H2,17,18,19)
InChIKeyGTKOEDIVPJTIQQ-UHFFFAOYSA-N
XLogP3.82
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine (CID 80991175) is 2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine is COc1ccc(Sc2nc(C(C)(C)C)nc(N)c2C)cc1.
What is the InChIKey of 2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine?
The InChIKey is GTKOEDIVPJTIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-10-13(17)18-15(16(2,3)4)19-14(10)21-12-8-6-11(20-5)7-9-12/h6-9H,1-5H3,(H2,17,18,19).
What are the key properties of 2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine?
2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine has a molecular weight of 303.43 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(4-methoxyphenyl)sulfanyl-5-methylpyrimidin-4-amine is sourced from PubChem (CID 80991175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).