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

C16H18N4O3S — CID 135842160

IUPAC2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESCCc1c(C)nc(SCC(=O)N/N=C/c2ccccc2O)[nH]c1=O
InChIInChI=1S/C16H18N4O3S/c1-3-12-10(2)18-16(19-15(12)23)24-9-14(22)20-17-8-11-6-4-5-7-13(11)21/h4-8,21H,3,9H2,1-2H3,(H,20,22)(H,18,19,23)/b17-8+
InChIKeyMVEZKZXOGOEJBZ-CAOOACKPSA-N
MW346.41 g/mol
LogP1.59
Rot. Bonds6

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

2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135842160) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135842160
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESCCc1c(C)nc(SCC(=O)N/N=C/c2ccccc2O)[nH]c1=O
InChIInChI=1S/C16H18N4O3S/c1-3-12-10(2)18-16(19-15(12)23)24-9-14(22)20-17-8-11-6-4-5-7-13(11)21/h4-8,21H,3,9H2,1-2H3,(H,20,22)(H,18,19,23)/b17-8+
InChIKeyMVEZKZXOGOEJBZ-CAOOACKPSA-N
XLogP1.59
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.59
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-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (CID 135842160) is 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is CCc1c(C)nc(SCC(=O)N/N=C/c2ccccc2O)[nH]c1=O.
What is the InChIKey of 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is MVEZKZXOGOEJBZ-CAOOACKPSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-3-12-10(2)18-16(19-15(12)23)24-9-14(22)20-17-8-11-6-4-5-7-13(11)21/h4-8,21H,3,9H2,1-2H3,(H,20,22)(H,18,19,23)/b17-8+.
What are the key properties of 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 346.41 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135842160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).