2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

C42H32N10O9 — CID 161223016

IUPAC2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCCOc1ccc(-c2nc(C#N)c3c(n2)N(c2ccc([N+](=O)[O-])cc2)C(=O)C3)cc1.CCOc1ccc(-c2nc(C(N)=O)c3c(n2)N(c2ccc([N+](=O)[O-])cc2)C(=O)C3)cc1
InChIInChI=1S/C21H17N5O5.C21H15N5O4/c1-2-31-15-9-3-12(4-10-15)20-23-18(19(22)28)16-11-17(27)25(21(16)24-20)13-5-7-14(8-6-13)26(29)30;1-2-30-16-9-3-13(4-10-16)20-23-18(12-22)17-11-19(27)25(21(17)24-20)14-5-7-15(8-6-14)26(28)29/h3-10H,2,11H2,1H3,(H2,22,28);3-10H,2,11H2,1H3
InChIKeyUXTMZRPEIMXMNJ-UHFFFAOYSA-N
MW820.78 g/mol
LogP6.31
Rot. Bonds11

About 2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 161223016) has the molecular formula C42H32N10O9 and a molecular weight of 820.78 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
PubChem CID161223016
Molecular FormulaC42H32N10O9
Molecular Weight820.78 g/mol
Exact Mass820.24
IUPAC Name2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCCOc1ccc(-c2nc(C#N)c3c(n2)N(c2ccc([N+](=O)[O-])cc2)C(=O)C3)cc1.CCOc1ccc(-c2nc(C(N)=O)c3c(n2)N(c2ccc([N+](=O)[O-])cc2)C(=O)C3)cc1
InChIInChI=1S/C21H17N5O5.C21H15N5O4/c1-2-31-15-9-3-12(4-10-15)20-23-18(19(22)28)16-11-17(27)25(21(16)24-20)13-5-7-14(8-6-13)26(29)30;1-2-30-16-9-3-13(4-10-16)20-23-18(12-22)17-11-19(27)25(21(17)24-20)14-5-7-15(8-6-14)26(28)29/h3-10H,2,11H2,1H3,(H2,22,28);3-10H,2,11H2,1H3
InChIKeyUXTMZRPEIMXMNJ-UHFFFAOYSA-N
XLogP6.31
TPSA263.80 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.78
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide with MolForge

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Related Compounds

7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 162106166
2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine
CID 159872953
9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
CID 18573982
2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile
CID 130298900
2-(1H-imidazol-2-yl)-7-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 152794952
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
7-(3-methylphenyl)-6-oxo-2-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 158540899
7-(3-butylphenyl)-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide;hexakis(carbon dioxide);bis(7-(3-ethylphenyl)-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide);bis(7-(3-methylphenyl)-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide);2-(4-methylphenyl)-6-oxo-7-(3-propylphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 160935841
2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088237
ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 36694446
2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide
CID 149401949
7-[3-(6-aminohexylcarbamoyl)phenyl]-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 159647622

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 161223016) is 2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is CCOc1ccc(-c2nc(C#N)c3c(n2)N(c2ccc([N+](=O)[O-])cc2)C(=O)C3)cc1.CCOc1ccc(-c2nc(C(N)=O)c3c(n2)N(c2ccc([N+](=O)[O-])cc2)C(=O)C3)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The InChIKey is UXTMZRPEIMXMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5.C21H15N5O4/c1-2-31-15-9-3-12(4-10-15)20-23-18(19(22)28)16-11-17(27)25(21(16)24-20)13-5-7-14(8-6-13)26(29)30;1-2-30-16-9-3-13(4-10-16)20-23-18(12-22)17-11-19(27)25(21(17)24-20)14-5-7-15(8-6-14)26(28)29/h3-10H,2,11H2,1H3,(H2,22,28);3-10H,2,11H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 820.78 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 161223016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).