2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide

C15H18N4O3S — CID 100590819

IUPAC2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide
SMILESCOc1ccc(-c2nc(C)cc(SCC(=O)NN)n2)cc1OC
InChIInChI=1S/C15H18N4O3S/c1-9-6-14(23-8-13(20)19-16)18-15(17-9)10-4-5-11(21-2)12(7-10)22-3/h4-7H,8,16H2,1-3H3,(H,19,20)
InChIKeyPMCVTEBOTUWBAU-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.55
Rot. Bonds6

About 2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide

2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide (PubChem CID 100590819) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide
PubChem CID100590819
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide
SMILESCOc1ccc(-c2nc(C)cc(SCC(=O)NN)n2)cc1OC
InChIInChI=1S/C15H18N4O3S/c1-9-6-14(23-8-13(20)19-16)18-15(17-9)10-4-5-11(21-2)12(7-10)22-3/h4-7H,8,16H2,1-3H3,(H,19,20)
InChIKeyPMCVTEBOTUWBAU-UHFFFAOYSA-N
XLogP1.55
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid
CID 53214856
N-(5-chloro-2-methoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365108
N-(2-chlorophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365122
N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365163
N-(2-chloro-3-pyridinyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365202
N-[[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]methyl]ethanamine
CID 62744975
2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 95921669
4-chloro-2-(3,4-dimethoxyphenyl)-6-methylpyrimidine
CID 43557828
N-cyclohexyl-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51364986
N-cyclopentyl-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365001
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 1398565
N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide
CID 50840630

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide (CID 100590819) is 2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide is COc1ccc(-c2nc(C)cc(SCC(=O)NN)n2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide?
The InChIKey is PMCVTEBOTUWBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-9-6-14(23-8-13(20)19-16)18-15(17-9)10-4-5-11(21-2)12(7-10)22-3/h4-7H,8,16H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide?
2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide has a molecular weight of 334.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide is sourced from PubChem (CID 100590819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).