ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate

C15H13ClN4O3 — CID 162438392

IUPACethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)[nH]c1/C=C1\C(=O)Nc2cnc(Cl)nc21
InChIInChI=1S/C15H13ClN4O3/c1-3-23-14(22)8-4-7(2)18-10(8)5-9-12-11(19-13(9)21)6-17-15(16)20-12/h4-6,18H,3H2,1-2H3,(H,19,21)/b9-5-
InChIKeyGVZDNQAZHQSFOW-UITAMQMPSA-N
MW332.75 g/mol
LogP2.44
Rot. Bonds3

About ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate

ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate (PubChem CID 162438392) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate
PubChem CID162438392
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Nameethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)[nH]c1/C=C1\C(=O)Nc2cnc(Cl)nc21
InChIInChI=1S/C15H13ClN4O3/c1-3-23-14(22)8-4-7(2)18-10(8)5-9-12-11(19-13(9)21)6-17-15(16)20-12/h4-6,18H,3H2,1-2H3,(H,19,21)/b9-5-
InChIKeyGVZDNQAZHQSFOW-UITAMQMPSA-N
XLogP2.44
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate
CID 170090196
ethyl 5-methyl-2-[(Z)-[2-oxo-5-[(2S)-1-oxo-1-(2-propoxyethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
CID 170090203
ethyl 5-methyl-2-[(Z)-[5-[5-methyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-1,2-oxazol-4-yl]-2-oxo-1H-pyrrolo[3,2-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
CID 162438021
ethyl 3-(methoxyamino)-6-methyl-2-oxo-1H-pyridine-4-carboxylate
CID 177137135
ethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 162438151
ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 67281073
ethyl 5-methyl-2-[(Z)-[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate;molecular hydrogen
CID 162438370
ethyl 2-chloro-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 54316935
diethyl phthalazine-6,7-dicarboxylate
CID 13115748
ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 178003007
2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
CID 72637622
ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
CID 170553588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate (CID 162438392) is ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(C)[nH]c1/C=C1\C(=O)Nc2cnc(Cl)nc21.
What is the InChIKey of ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is GVZDNQAZHQSFOW-UITAMQMPSA-N. The full InChI is InChI=1S/C15H13ClN4O3/c1-3-23-14(22)8-4-7(2)18-10(8)5-9-12-11(19-13(9)21)6-17-15(16)20-12/h4-6,18H,3H2,1-2H3,(H,19,21)/b9-5-.
What are the key properties of ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate?
ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 332.75 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 162438392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).