(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

C16H12Cl2N4O3 — CID 24632674

IUPAC(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C16H12Cl2N4O3/c1-21-8-10(15(24)22(2)16(21)25)5-9(7-19)14(23)20-13-6-11(17)3-4-12(13)18/h3-6,8H,1-2H3,(H,20,23)/b9-5+
InChIKeyCYFFNJYNGCOKCT-WEVVVXLNSA-N
MW379.20 g/mol
LogP1.94
Rot. Bonds3

About (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (PubChem CID 24632674) has the molecular formula C16H12Cl2N4O3 and a molecular weight of 379.20 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
PubChem CID24632674
Molecular FormulaC16H12Cl2N4O3
Molecular Weight379.20 g/mol
Exact Mass378.03
IUPAC Name(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C16H12Cl2N4O3/c1-21-8-10(15(24)22(2)16(21)25)5-9(7-19)14(23)20-13-6-11(17)3-4-12(13)18/h3-6,8H,1-2H3,(H,20,23)/b9-5+
InChIKeyCYFFNJYNGCOKCT-WEVVVXLNSA-N
XLogP1.94
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 24604556
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4634545
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-thiophen-3-ylprop-2-enamide
CID 2376096
2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 4506842
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 6181068
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4506840
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825474
2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
CID 3314211
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(2,6-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863558
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(dipropylamino)prop-2-enamide
CID 108825593
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (CID 24632674) is (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is Cn1cc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)c(=O)n(C)c1=O.
What is the InChIKey of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The InChIKey is CYFFNJYNGCOKCT-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3/c1-21-8-10(15(24)22(2)16(21)25)5-9(7-19)14(23)20-13-6-11(17)3-4-12(13)18/h3-6,8H,1-2H3,(H,20,23)/b9-5+.
What are the key properties of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide has a molecular weight of 379.20 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 24632674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).