methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate

C15H13N5O3 — CID 168549448

IUPACmethyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc2c1CNC(=O)N2
InChIInChI=1S/C15H13N5O3/c1-23-14(21)13-12(17)8(5-16)7-20(13)11-4-2-3-10-9(11)6-18-15(22)19-10/h2-4,7H,6,17H2,1H3,(H2,18,19,22)
InChIKeyUGGNIINEWJXURV-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.35
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate (PubChem CID 168549448) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate
PubChem CID168549448
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Namemethyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc2c1CNC(=O)N2
InChIInChI=1S/C15H13N5O3/c1-23-14(21)13-12(17)8(5-16)7-20(13)11-4-2-3-10-9(11)6-18-15(22)19-10/h2-4,7H,6,17H2,1H3,(H2,18,19,22)
InChIKeyUGGNIINEWJXURV-UHFFFAOYSA-N
XLogP1.35
TPSA122.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate 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

methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-6-yl)pyrrole-2-carboxylate
CID 168550424
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
CID 168549182
methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate
CID 168546707
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
CID 168548362
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760
methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate
CID 168548933
methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168545946
methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168546198

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate (CID 168549448) is methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc2c1CNC(=O)N2.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate?
The InChIKey is UGGNIINEWJXURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-23-14(21)13-12(17)8(5-16)7-20(13)11-4-2-3-10-9(11)6-18-15(22)19-10/h2-4,7H,6,17H2,1H3,(H2,18,19,22).
What are the key properties of methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168549448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).