ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate

C14H12N4O4 — CID 8812181

IUPACethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H12N4O4/c1-2-22-13(20)9(7-15)8-16-18-12(19)10-5-3-4-6-11(10)17-14(18)21/h3-6,8,16H,2H2,1H3,(H,17,21)/b9-8+
InChIKeyBSFDKDIJJQOUGC-CMDGGOBGSA-N
MW300.27 g/mol
LogP0.20
Rot. Bonds4

About ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate

ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate (PubChem CID 8812181) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate
PubChem CID8812181
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Nameethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H12N4O4/c1-2-22-13(20)9(7-15)8-16-18-12(19)10-5-3-4-6-11(10)17-14(18)21/h3-6,8,16H,2H2,1H3,(H,17,21)/b9-8+
InChIKeyBSFDKDIJJQOUGC-CMDGGOBGSA-N
XLogP0.20
TPSA116.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.20
H-Bond Donors ≤ 52
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 ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate 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

ethyl (E)-2-cyano-3-(1H-indazol-3-ylamino)prop-2-enoate
CID 122360524
ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
CID 12955102
ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate
CID 878842
ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate
CID 135603706
ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate
CID 8812589
ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate
CID 8811294
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate
CID 171132043
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate
CID 8812196
diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate
CID 13060472

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate (CID 8812181) is ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate?
The InChIKey is BSFDKDIJJQOUGC-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-2-22-13(20)9(7-15)8-16-18-12(19)10-5-3-4-6-11(10)17-14(18)21/h3-6,8,16H,2H2,1H3,(H,17,21)/b9-8+.
What are the key properties of ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate has a molecular weight of 300.27 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate is sourced from PubChem (CID 8812181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).