ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate

C15H13ClN4O3 — CID 8812589

IUPACethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nn1c(C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C15H13ClN4O3/c1-3-23-15(22)10(7-17)8-18-20-9(2)19-13-6-11(16)4-5-12(13)14(20)21/h4-6,8,18H,3H2,1-2H3/b10-8+
InChIKeyRAEYBVGNJNCSRJ-CSKARUKUSA-N
MW332.75 g/mol
LogP1.87
Rot. Bonds4

About ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate

ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate (PubChem CID 8812589) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate
PubChem CID8812589
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Nameethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nn1c(C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C15H13ClN4O3/c1-3-23-15(22)10(7-17)8-18-20-9(2)19-13-6-11(16)4-5-12(13)14(20)21/h4-6,8,18H,3H2,1-2H3/b10-8+
InChIKeyRAEYBVGNJNCSRJ-CSKARUKUSA-N
XLogP1.87
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 51.87
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate (CID 8812589) is ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/Nn1c(C)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate?
The InChIKey is RAEYBVGNJNCSRJ-CSKARUKUSA-N. The full InChI is InChI=1S/C15H13ClN4O3/c1-3-23-15(22)10(7-17)8-18-20-9(2)19-13-6-11(16)4-5-12(13)14(20)21/h4-6,8,18H,3H2,1-2H3/b10-8+.
What are the key properties of ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate?
ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate has a molecular weight of 332.75 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 8812589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).