2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide

C15H16N4O3S — CID 135683644

IUPAC2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESCc1nc(SCC(=O)N/N=C/c2ccccc2O)[nH]c(=O)c1C
InChIInChI=1S/C15H16N4O3S/c1-9-10(2)17-15(18-14(9)22)23-8-13(21)19-16-7-11-5-3-4-6-12(11)20/h3-7,20H,8H2,1-2H3,(H,19,21)(H,17,18,22)/b16-7+
InChIKeyDIMXGPPTCLBXBW-FRKPEAEDSA-N
MW332.38 g/mol
LogP1.33
Rot. Bonds5

About 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide

2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135683644) has the molecular formula C15H16N4O3S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135683644
Molecular FormulaC15H16N4O3S
Molecular Weight332.38 g/mol
Exact Mass332.09
IUPAC Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESCc1nc(SCC(=O)N/N=C/c2ccccc2O)[nH]c(=O)c1C
InChIInChI=1S/C15H16N4O3S/c1-9-10(2)17-15(18-14(9)22)23-8-13(21)19-16-7-11-5-3-4-6-12(11)20/h3-7,20H,8H2,1-2H3,(H,19,21)(H,17,18,22)/b16-7+
InChIKeyDIMXGPPTCLBXBW-FRKPEAEDSA-N
XLogP1.33
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (CID 135683644) is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is Cc1nc(SCC(=O)N/N=C/c2ccccc2O)[nH]c(=O)c1C.
What is the InChIKey of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is DIMXGPPTCLBXBW-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-9-10(2)17-15(18-14(9)22)23-8-13(21)19-16-7-11-5-3-4-6-12(11)20/h3-7,20H,8H2,1-2H3,(H,19,21)(H,17,18,22)/b16-7+.
What are the key properties of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 332.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135683644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).