2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide

C16H18N4O3S — CID 18587704

IUPAC2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1cc(OC)c(=O)cc1CSc1ncccn1
InChIInChI=1S/C16H18N4O3S/c1-3-5-17-15(22)10-20-9-14(23-2)13(21)8-12(20)11-24-16-18-6-4-7-19-16/h3-4,6-9H,1,5,10-11H2,2H3,(H,17,22)
InChIKeyKKVQQWXLIDJDKZ-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.24
Rot. Bonds8

About 2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide

2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide (PubChem CID 18587704) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide
PubChem CID18587704
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1cc(OC)c(=O)cc1CSc1ncccn1
InChIInChI=1S/C16H18N4O3S/c1-3-5-17-15(22)10-20-9-14(23-2)13(21)8-12(20)11-24-16-18-6-4-7-19-16/h3-4,6-9H,1,5,10-11H2,2H3,(H,17,22)
InChIKeyKKVQQWXLIDJDKZ-UHFFFAOYSA-N
XLogP1.24
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide (CID 18587704) is 2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide is C=CCNC(=O)Cn1cc(OC)c(=O)cc1CSc1ncccn1.
What is the InChIKey of 2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide?
The InChIKey is KKVQQWXLIDJDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-3-5-17-15(22)10-20-9-14(23-2)13(21)8-12(20)11-24-16-18-6-4-7-19-16/h3-4,6-9H,1,5,10-11H2,2H3,(H,17,22).
What are the key properties of 2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide?
2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide has a molecular weight of 346.41 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 18587704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).