methyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate

C16H17N3O2S — CID 15184796

IUPACmethyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate
SMILESCO/C(C)=N/c1nc(-c2ccccc2)nc(SC)c1C(C)=O
InChIInChI=1S/C16H17N3O2S/c1-10(20)13-15(17-11(2)21-3)18-14(19-16(13)22-4)12-8-6-5-7-9-12/h5-9H,1-4H3/b17-11+
InChIKeyKNEYCPWKDZACBW-GZTJUZNOSA-N
MW315.40 g/mol
LogP3.76
Rot. Bonds4

About methyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate

methyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate (PubChem CID 15184796) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is methyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate.

Molecular Properties

Compound Namemethyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate
PubChem CID15184796
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Namemethyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate
SMILESCO/C(C)=N/c1nc(-c2ccccc2)nc(SC)c1C(C)=O
InChIInChI=1S/C16H17N3O2S/c1-10(20)13-15(17-11(2)21-3)18-14(19-16(13)22-4)12-8-6-5-7-9-12/h5-9H,1-4H3/b17-11+
InChIKeyKNEYCPWKDZACBW-GZTJUZNOSA-N
XLogP3.76
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate?
The IUPAC name of methyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate (CID 15184796) is methyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate.
What is the SMILES notation for methyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate?
The canonical SMILES for methyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate is CO/C(C)=N/c1nc(-c2ccccc2)nc(SC)c1C(C)=O.
What is the InChIKey of methyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate?
The InChIKey is KNEYCPWKDZACBW-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10(20)13-15(17-11(2)21-3)18-14(19-16(13)22-4)12-8-6-5-7-9-12/h5-9H,1-4H3/b17-11+.
What are the key properties of methyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate?
methyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate has a molecular weight of 315.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)ethanimidate is sourced from PubChem (CID 15184796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).