2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine

C17H23N3S — CID 80989901

IUPAC2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine
SMILESCNc1nc(C(C)(C)C)nc(Sc2cccc(C)c2)c1C
InChIInChI=1S/C17H23N3S/c1-11-8-7-9-13(10-11)21-15-12(2)14(18-6)19-16(20-15)17(3,4)5/h7-10H,1-6H3,(H,18,19,20)
InChIKeyHGJUPSRBLAFHFG-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.58
Rot. Bonds3

About 2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine

2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine (PubChem CID 80989901) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine
PubChem CID80989901
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine
SMILESCNc1nc(C(C)(C)C)nc(Sc2cccc(C)c2)c1C
InChIInChI=1S/C17H23N3S/c1-11-8-7-9-13(10-11)21-15-12(2)14(18-6)19-16(20-15)17(3,4)5/h7-10H,1-6H3,(H,18,19,20)
InChIKeyHGJUPSRBLAFHFG-UHFFFAOYSA-N
XLogP4.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,5-dimethyl-6-(3-methylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine
CID 80991106
2-tert-butyl-N,5-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidin-4-amine
CID 80990005
2-tert-butyl-N,5-dimethyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidin-4-amine
CID 106928408
(2-tert-butyl-5-methyl-6-pyridin-4-ylsulfanylpyrimidin-4-yl)hydrazine
CID 80996665
2-tert-butyl-N,5-dimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine
CID 104604881
6-(3-bromophenyl)sulfanyl-2-ethyl-N,5-dimethylpyrimidin-4-amine
CID 80994557
2-tert-butyl-6-(furan-2-ylmethylsulfanyl)-N,5-dimethylpyrimidin-4-amine
CID 80991282
2-tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine
CID 80978793
2,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine
CID 80885765
2-tert-butyl-6-(2,5-dimethylphenyl)-N,5-dimethylpyrimidin-4-amine
CID 80977836
N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80885957
N-methyl-4-(3-methylphenyl)sulfanylquinazolin-2-amine
CID 80886234

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine (CID 80989901) is 2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine is CNc1nc(C(C)(C)C)nc(Sc2cccc(C)c2)c1C.
What is the InChIKey of 2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine?
The InChIKey is HGJUPSRBLAFHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-11-8-7-9-13(10-11)21-15-12(2)14(18-6)19-16(20-15)17(3,4)5/h7-10H,1-6H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine?
2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine has a molecular weight of 301.46 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N,5-dimethyl-6-(3-methylphenyl)sulfanylpyrimidin-4-amine is sourced from PubChem (CID 80989901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).