methyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate

C17H18N4O4S — CID 2171484

IUPACmethyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H18N4O4S/c1-3-8-21-13(18)9-14(22)20-17(21)26-10-15(23)19-12-6-4-11(5-7-12)16(24)25-2/h3-7,9H,1,8,10,18H2,2H3,(H,19,23)
InChIKeyQDKFNBKBGKIFBF-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.53
Rot. Bonds7

About methyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate

methyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 2171484) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID2171484
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Namemethyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H18N4O4S/c1-3-8-21-13(18)9-14(22)20-17(21)26-10-15(23)19-12-6-4-11(5-7-12)16(24)25-2/h3-7,9H,1,8,10,18H2,2H3,(H,19,23)
InChIKeyQDKFNBKBGKIFBF-UHFFFAOYSA-N
XLogP1.53
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 2171484) is methyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is QDKFNBKBGKIFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-3-8-21-13(18)9-14(22)20-17(21)26-10-15(23)19-12-6-4-11(5-7-12)16(24)25-2/h3-7,9H,1,8,10,18H2,2H3,(H,19,23).
What are the key properties of methyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 374.42 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2171484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).