2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide

C13H15N5OS — CID 699034

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1
InChIInChI=1S/C13H15N5OS/c1-8-3-2-4-9(5-8)16-12(19)7-20-13-17-10(14)6-11(15)18-13/h2-6H,7H2,1H3,(H,16,19)(H4,14,15,17,18)
InChIKeyFZZKHTPWUCGKML-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.68
Rot. Bonds4

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 699034) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID699034
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1
InChIInChI=1S/C13H15N5OS/c1-8-3-2-4-9(5-8)16-12(19)7-20-13-17-10(14)6-11(15)18-13/h2-6H,7H2,1H3,(H,16,19)(H4,14,15,17,18)
InChIKeyFZZKHTPWUCGKML-UHFFFAOYSA-N
XLogP1.68
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Pirinixic Acid
CID 5694
N-(3-fluoro-4-methylphenyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 2592809
2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 5076223
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)propanamide
CID 851324
6-methyl-2-(methylthio)-N-phenyl-5-prop-2-enyl-4-pyrimidinamine
CID 623158
2-[(2,6-dimethylpyrimidin-4-yl)sulfanyl]-N-phenylacetamide
CID 665238
(5-Allyl-6-methyl-2-methylsulfanyl-pyrimidin-4-yl)-p-tolyl-amine
CID 684377
2-({[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)pyrimidine-4,6-diamine
CID 707119
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 1611923
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-m-tolyl-acetamide
CID 650453
3-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 851325
3-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(1-naphthyl)propanamide
CID 851328

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide (CID 699034) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is FZZKHTPWUCGKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-8-3-2-4-9(5-8)16-12(19)7-20-13-17-10(14)6-11(15)18-13/h2-6H,7H2,1H3,(H,16,19)(H4,14,15,17,18).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 289.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 699034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).