ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate

C14H12N4O3 — CID 135603706

IUPACethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H12N4O3/c1-2-21-13(20)9(7-15)8-16-14-17-11-6-4-3-5-10(11)12(19)18-14/h3-6,8H,2H2,1H3,(H2,16,17,18,19)/b9-8-
InChIKeyLSBGPQGOLAOFLN-HJWRWDBZSA-N
MW284.28 g/mol
LogP1.31
Rot. Bonds4

About ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate

ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate (PubChem CID 135603706) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate
PubChem CID135603706
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Nameethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H12N4O3/c1-2-21-13(20)9(7-15)8-16-14-17-11-6-4-3-5-10(11)12(19)18-14/h3-6,8H,2H2,1H3,(H2,16,17,18,19)/b9-8-
InChIKeyLSBGPQGOLAOFLN-HJWRWDBZSA-N
XLogP1.31
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
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

ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
CID 12955102
ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
CID 70633577
ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate
CID 8811294
ethyl (E)-2-cyano-3-(1H-indazol-3-ylamino)prop-2-enoate
CID 122360524
ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate
CID 24828379
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate
CID 8812181
ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate
CID 15192373
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate (CID 135603706) is ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C\Nc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate?
The InChIKey is LSBGPQGOLAOFLN-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-2-21-13(20)9(7-15)8-16-14-17-11-6-4-3-5-10(11)12(19)18-14/h3-6,8H,2H2,1H3,(H2,16,17,18,19)/b9-8-.
What are the key properties of ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate?
ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate has a molecular weight of 284.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate is sourced from PubChem (CID 135603706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).