5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C20H13N5O2 — CID 4906718

IUPAC5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1ccccc1-n1cc(C#N)c2ncnc(-c3cccc([N+](=O)[O-])c3)c21
InChIInChI=1S/C20H13N5O2/c1-13-5-2-3-8-17(13)24-11-15(10-21)19-20(24)18(22-12-23-19)14-6-4-7-16(9-14)25(26)27/h2-9,11-12H,1H3
InChIKeyYJJXTSCMODZNJP-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.18
Rot. Bonds3

About 5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 4906718) has the molecular formula C20H13N5O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID4906718
Molecular FormulaC20H13N5O2
Molecular Weight355.36 g/mol
Exact Mass355.11
IUPAC Name5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1ccccc1-n1cc(C#N)c2ncnc(-c3cccc([N+](=O)[O-])c3)c21
InChIInChI=1S/C20H13N5O2/c1-13-5-2-3-8-17(13)24-11-15(10-21)19-20(24)18(22-12-23-19)14-6-4-7-16(9-14)25(26)27/h2-9,11-12H,1H3
InChIKeyYJJXTSCMODZNJP-UHFFFAOYSA-N
XLogP4.18
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-nitrophenyl)pyridine-3,5-dicarbonitrile
CID 141046582
2-amino-6-(2-methylphenyl)-4-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5230184
5-methyl-4-(3-nitrophenyl)pyrimidin-2-amine
CID 10331419
6-methyl-4-(3-nitrophenyl)thieno[2,3-d]pyrimidin-5-amine
CID 59647247
2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3672259
2-(2-methylphenyl)-6-nitroindazole
CID 620110
1-(2-methyl-3-pyridinyl)-6-nitroindole-3-carbonitrile
CID 155391971
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile
CID 2772313
1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875583

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 4906718) is 5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cc1ccccc1-n1cc(C#N)c2ncnc(-c3cccc([N+](=O)[O-])c3)c21.
What is the InChIKey of 5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is YJJXTSCMODZNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O2/c1-13-5-2-3-8-17(13)24-11-15(10-21)19-20(24)18(22-12-23-19)14-6-4-7-16(9-14)25(26)27/h2-9,11-12H,1H3.
What are the key properties of 5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 355.36 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 4906718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).