2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine

C16H20ClN3S — CID 80974151

IUPAC2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
SMILESCSc1cccc(Nc2nc(C(C)(C)C)nc(Cl)c2C)c1
InChIInChI=1S/C16H20ClN3S/c1-10-13(17)19-15(16(2,3)4)20-14(10)18-11-7-6-8-12(9-11)21-5/h6-9H,1-5H3,(H,18,19,20)
InChIKeyCRUFAYAVIMZTIG-UHFFFAOYSA-N
MW321.88 g/mol
LogP5.20
Rot. Bonds3

About 2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine

2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine (PubChem CID 80974151) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
PubChem CID80974151
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
SMILESCSc1cccc(Nc2nc(C(C)(C)C)nc(Cl)c2C)c1
InChIInChI=1S/C16H20ClN3S/c1-10-13(17)19-15(16(2,3)4)20-14(10)18-11-7-6-8-12(9-11)21-5/h6-9H,1-5H3,(H,18,19,20)
InChIKeyCRUFAYAVIMZTIG-UHFFFAOYSA-N
XLogP5.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.88
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-cyclopropyl-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80974347
3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80973324
2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine
CID 80973758
2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80948595
2-tert-butyl-6-chloro-N-(4-chlorophenyl)-5-methylpyrimidin-4-amine
CID 80974542
N-(4-bromophenyl)-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine
CID 80973472
6-N,2,5-trimethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 80769102
4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80980058
4-chloro-N-(3-methylsulfanylphenyl)phthalazin-1-amine
CID 62139671
2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 80976694
6-methyl-2-N-(3-methylsulfanylphenyl)pyridine-2,3-diamine
CID 79020854
5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 80767890

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine (CID 80974151) is 2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine is CSc1cccc(Nc2nc(C(C)(C)C)nc(Cl)c2C)c1.
What is the InChIKey of 2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine?
The InChIKey is CRUFAYAVIMZTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-10-13(17)19-15(16(2,3)4)20-14(10)18-11-7-6-8-12(9-11)21-5/h6-9H,1-5H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine?
2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine has a molecular weight of 321.88 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 80974151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).