N-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide

C17H18BrN3O3S — CID 135444390

IUPACN-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)c(CC)c1=O
InChIInChI=1S/C17H18BrN3O3S/c1-3-9-21-16(24)13(4-2)15(23)20-17(21)25-10-14(22)19-12-7-5-11(18)6-8-12/h3,5-8,23H,1,4,9-10H2,2H3,(H,19,22)
InChIKeyKFHAQPWRZSHTDW-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.19
Rot. Bonds7

About N-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide

N-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 135444390) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide
PubChem CID135444390
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC NameN-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)c(CC)c1=O
InChIInChI=1S/C17H18BrN3O3S/c1-3-9-21-16(24)13(4-2)15(23)20-17(21)25-10-14(22)19-12-7-5-11(18)6-8-12/h3,5-8,23H,1,4,9-10H2,2H3,(H,19,22)
InChIKeyKFHAQPWRZSHTDW-UHFFFAOYSA-N
XLogP3.19
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide (CID 135444390) is N-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)c(CC)c1=O.
What is the InChIKey of N-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is KFHAQPWRZSHTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c1-3-9-21-16(24)13(4-2)15(23)20-17(21)25-10-14(22)19-12-7-5-11(18)6-8-12/h3,5-8,23H,1,4,9-10H2,2H3,(H,19,22).
What are the key properties of N-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide?
N-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 424.32 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 135444390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).