2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine

C16H22N4S — CID 80976694

IUPAC2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
SMILESCSc1ccc(Nc2nc(C(C)(C)C)nc(N)c2C)cc1
InChIInChI=1S/C16H22N4S/c1-10-13(17)19-15(16(2,3)4)20-14(10)18-11-6-8-12(21-5)9-7-11/h6-9H,1-5H3,(H3,17,18,19,20)
InChIKeyDLPZIZFTXREMLB-UHFFFAOYSA-N
MW302.45 g/mol
LogP4.13
Rot. Bonds3

About 2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine

2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine (PubChem CID 80976694) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
PubChem CID80976694
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
SMILESCSc1ccc(Nc2nc(C(C)(C)C)nc(N)c2C)cc1
InChIInChI=1S/C16H22N4S/c1-10-13(17)19-15(16(2,3)4)20-14(10)18-11-6-8-12(21-5)9-7-11/h6-9H,1-5H3,(H3,17,18,19,20)
InChIKeyDLPZIZFTXREMLB-UHFFFAOYSA-N
XLogP4.13
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-N-(3,4-difluorophenyl)-5-methylpyrimidine-4,6-diamine
CID 80976920
2-tert-butyl-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80980689
4-N-(4-tert-butylphenyl)-2-ethyl-5-methylpyrimidine-4,6-diamine
CID 80976908
2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80976688
4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80986442
2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80974151
2-tert-butyl-6-chloro-N-(4-chlorophenyl)-5-methylpyrimidin-4-amine
CID 80974542
4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80976178
4-N-(4-fluorophenyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80761015
4-N-(5-bromo-2-chlorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80984109
4-N-(2-bromo-4-chlorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 81256059
N-(4-bromophenyl)-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine
CID 80973472

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine (CID 80976694) is 2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine is CSc1ccc(Nc2nc(C(C)(C)C)nc(N)c2C)cc1.
What is the InChIKey of 2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine?
The InChIKey is DLPZIZFTXREMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-10-13(17)19-15(16(2,3)4)20-14(10)18-11-6-8-12(21-5)9-7-11/h6-9H,1-5H3,(H3,17,18,19,20).
What are the key properties of 2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine?
2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine has a molecular weight of 302.45 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80976694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).