(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile

C16H12Cl2N4O3 — CID 9334556

IUPAC(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
SMILESCn1c(N)c(C(=O)/C(C#N)=C/c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C16H12Cl2N4O3/c1-21-14(20)12(15(24)22(2)16(21)25)13(23)9(7-19)5-8-3-4-10(17)11(18)6-8/h3-6H,20H2,1-2H3/b9-5+
InChIKeyDJMGZPSEYZVSAH-WEVVVXLNSA-N
MW379.20 g/mol
LogP1.76
Rot. Bonds3

About (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile

(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 9334556) has the molecular formula C16H12Cl2N4O3 and a molecular weight of 379.20 g/mol. Its IUPAC name is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
PubChem CID9334556
Molecular FormulaC16H12Cl2N4O3
Molecular Weight379.20 g/mol
Exact Mass378.03
IUPAC Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
SMILESCn1c(N)c(C(=O)/C(C#N)=C/c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C16H12Cl2N4O3/c1-21-14(20)12(15(24)22(2)16(21)25)13(23)9(7-19)5-8-3-4-10(17)11(18)6-8/h3-6H,20H2,1-2H3/b9-5+
InChIKeyDJMGZPSEYZVSAH-WEVVVXLNSA-N
XLogP1.76
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 9334504
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 9334772
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9334578
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
CID 9334776
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 9334735
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile
CID 9334817
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 9334852
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 9334824
ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate
CID 958230
3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 5201829
2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 3140310
propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate
CID 68712881

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile (CID 9334556) is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile is Cn1c(N)c(C(=O)/C(C#N)=C/c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O.
What is the InChIKey of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is DJMGZPSEYZVSAH-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3/c1-21-14(20)12(15(24)22(2)16(21)25)13(23)9(7-19)5-8-3-4-10(17)11(18)6-8/h3-6H,20H2,1-2H3/b9-5+.
What are the key properties of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile?
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 379.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 9334556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).