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

C15H18ClN3S — CID 80948595

IUPAC2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
SMILESCSc1cccc(Nc2cc(Cl)nc(C(C)(C)C)n2)c1
InChIInChI=1S/C15H18ClN3S/c1-15(2,3)14-18-12(16)9-13(19-14)17-10-6-5-7-11(8-10)20-4/h5-9H,1-4H3,(H,17,18,19)
InChIKeyMIJLKAITUKGVLW-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.89
Rot. Bonds3

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

2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine (PubChem CID 80948595) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
PubChem CID80948595
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC Name2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
SMILESCSc1cccc(Nc2cc(Cl)nc(C(C)(C)C)n2)c1
InChIInChI=1S/C15H18ClN3S/c1-15(2,3)14-18-12(16)9-13(19-14)17-10-6-5-7-11(8-10)20-4/h5-9H,1-4H3,(H,17,18,19)
InChIKeyMIJLKAITUKGVLW-UHFFFAOYSA-N
XLogP4.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-methylsulfanyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80544469
2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80974151
N-(3-bromo-4-methylphenyl)-2-tert-butyl-6-chloropyrimidin-4-amine
CID 80951056
6-N-(3-methylsulfanylphenyl)pyridine-2,6-diamine
CID 80647295
2-tert-butyl-6-chloro-N-(2,3-dichlorophenyl)pyrimidin-4-amine
CID 80948773
2-tert-butyl-6-chloro-N-(3-fluoro-5-methylphenyl)pyrimidin-4-amine
CID 80951235
2-tert-butyl-N-(3-chlorophenyl)-6-hydrazinylpyrimidin-4-amine
CID 80968809
2-tert-butyl-4-N-(3-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80955468
2-tert-butyl-6-chloro-N-(2-chloro-4-fluorophenyl)pyrimidin-4-amine
CID 80948283
N,2-ditert-butyl-6-chloropyrimidin-4-amine
CID 80948203
5-(3-methylsulfanylanilino)-2H-1,2,4-triazine-3-thione
CID 23412179
6-hydrazinyl-N-(3-methylsulfanylphenyl)-2-propan-2-ylpyrimidin-4-amine
CID 80969003

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine (CID 80948595) is 2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine is CSc1cccc(Nc2cc(Cl)nc(C(C)(C)C)n2)c1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine?
The InChIKey is MIJLKAITUKGVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-15(2,3)14-18-12(16)9-13(19-14)17-10-6-5-7-11(8-10)20-4/h5-9H,1-4H3,(H,17,18,19).
What are the key properties of 2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine?
2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine has a molecular weight of 307.85 g/mol, XLogP of 4.89, 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-N-(3-methylsulfanylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 80948595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).