(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide

C21H20N4O3S — CID 33263182

IUPAC(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2ccc(SCc3cccnc3)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C21H20N4O3S/c1-24-13-16(20(27)25(2)21(24)28)5-10-19(26)23-17-6-8-18(9-7-17)29-14-15-4-3-11-22-12-15/h3-13H,14H2,1-2H3,(H,23,26)/b10-5+
InChIKeyKZMUACPRLSOBFS-BJMVGYQFSA-N
MW408.48 g/mol
LogP2.42
Rot. Bonds6

About (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 33263182) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
PubChem CID33263182
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2ccc(SCc3cccnc3)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C21H20N4O3S/c1-24-13-16(20(27)25(2)21(24)28)5-10-19(26)23-17-6-8-18(9-7-17)29-14-15-4-3-11-22-12-15/h3-13H,14H2,1-2H3,(H,23,26)/b10-5+
InChIKeyKZMUACPRLSOBFS-BJMVGYQFSA-N
XLogP2.42
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 34425215
(E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 52711627
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 16577485
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide
CID 33101063
4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 63309430
3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 62727163
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 18281305
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
(E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 33219428
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 55465438
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
CID 94108884
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide (CID 33263182) is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide is Cn1cc(/C=C/C(=O)Nc2ccc(SCc3cccnc3)cc2)c(=O)n(C)c1=O.
What is the InChIKey of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is KZMUACPRLSOBFS-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-24-13-16(20(27)25(2)21(24)28)5-10-19(26)23-17-6-8-18(9-7-17)29-14-15-4-3-11-22-12-15/h3-13H,14H2,1-2H3,(H,23,26)/b10-5+.
What are the key properties of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 408.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 33263182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).