3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide

C13H13ClN4OS — CID 88571946

IUPAC3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2cc(Cl)nc(SC)n2)c1
InChIInChI=1S/C13H13ClN4OS/c1-15-12(19)8-4-3-5-9(6-8)16-11-7-10(14)17-13(18-11)20-2/h3-7H,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyGQPDVBIBMBNTAQ-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.96
Rot. Bonds4

About 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide

3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide (PubChem CID 88571946) has the molecular formula C13H13ClN4OS and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide
PubChem CID88571946
Molecular FormulaC13H13ClN4OS
Molecular Weight308.79 g/mol
Exact Mass308.05
IUPAC Name3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2cc(Cl)nc(SC)n2)c1
InChIInChI=1S/C13H13ClN4OS/c1-15-12(19)8-4-3-5-9(6-8)16-11-7-10(14)17-13(18-11)20-2/h3-7H,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyGQPDVBIBMBNTAQ-UHFFFAOYSA-N
XLogP2.96
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone
CID 71671574
6-chloro-2-methylsulfanyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80544469
6-chloro-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 80544635
4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 121286177
N-(4-bromo-3-fluorophenyl)-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 80546836
N-(4-bromo-3-methylphenyl)-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 80544730
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
CID 19257146
6-chloro-N-(2-chlorophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 80545283
(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone
CID 134202275
3-[(6-methylsulfanyl-2-pyridinyl)amino]benzamide
CID 171387328
[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate
CID 9148886
3-[(6-chloro-3H-indol-2-yl)amino]-N-methylbenzamide
CID 157203662

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide?
The IUPAC name of 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide (CID 88571946) is 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide.
What is the SMILES notation for 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide?
The canonical SMILES for 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2cc(Cl)nc(SC)n2)c1.
What is the InChIKey of 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide?
The InChIKey is GQPDVBIBMBNTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4OS/c1-15-12(19)8-4-3-5-9(6-8)16-11-7-10(14)17-13(18-11)20-2/h3-7H,1-2H3,(H,15,19)(H,16,17,18).
What are the key properties of 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide?
3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide has a molecular weight of 308.79 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide is sourced from PubChem (CID 88571946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).