2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde

C14H15N3S — CID 22943304

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde
SMILESCc1ccc(Nc2nc(C)cc(C)n2)c(C=S)c1
InChIInChI=1S/C14H15N3S/c1-9-4-5-13(12(6-9)8-18)17-14-15-10(2)7-11(3)16-14/h4-8H,1-3H3,(H,15,16,17)
InChIKeyYYESKUYSUITMEN-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.49
Rot. Bonds3

About 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde

2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde (PubChem CID 22943304) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde
PubChem CID22943304
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde
SMILESCc1ccc(Nc2nc(C)cc(C)n2)c(C=S)c1
InChIInChI=1S/C14H15N3S/c1-9-4-5-13(12(6-9)8-18)17-14-15-10(2)7-11(3)16-14/h4-8H,1-3H3,(H,15,16,17)
InChIKeyYYESKUYSUITMEN-UHFFFAOYSA-N
XLogP3.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate
CID 4113234
N-(4,6-dimethylpyrimidin-2-yl)-4,6-dimethylpyrimidin-2-amine
CID 155453170
2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546515
2-N-(2-bromo-4-methylphenyl)-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927378
2-(2-fluoro-5-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546517
N-(2-fluorophenyl)-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 16804589
2-N-(2,4-dimethylphenyl)-4-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928025
4-N-cyclohexyl-2-N-(2,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112910414
2-N-(2-chlorophenyl)-4-N-(2,5-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928067
4-N-(2,4-dimethylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112928010
N-(2,4-dimethylphenyl)-4-methyl-6-pyridin-3-ylpyrimidin-2-amine
CID 46907134
4-N-(2,5-dimethylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112928110

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde (CID 22943304) is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde is Cc1ccc(Nc2nc(C)cc(C)n2)c(C=S)c1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde?
The InChIKey is YYESKUYSUITMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-9-4-5-13(12(6-9)8-18)17-14-15-10(2)7-11(3)16-14/h4-8H,1-3H3,(H,15,16,17).
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde?
2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde has a molecular weight of 257.36 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde is sourced from PubChem (CID 22943304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).