5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C22H16N4O2 — CID 4974186

IUPAC5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1cccc(-c2ncnc3c(C#N)cn(-c4ccc(C(C)=O)cc4)c23)c1
InChIInChI=1S/C22H16N4O2/c1-14(27)15-6-8-18(9-7-15)26-12-17(11-23)21-22(26)20(24-13-25-21)16-4-3-5-19(10-16)28-2/h3-10,12-13H,1-2H3
InChIKeyBWHGUTQIHRMUNP-UHFFFAOYSA-N
MW368.40 g/mol
LogP4.17
Rot. Bonds4

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

5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 4974186) has the molecular formula C22H16N4O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID4974186
Molecular FormulaC22H16N4O2
Molecular Weight368.40 g/mol
Exact Mass368.13
IUPAC Name5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1cccc(-c2ncnc3c(C#N)cn(-c4ccc(C(C)=O)cc4)c23)c1
InChIInChI=1S/C22H16N4O2/c1-14(27)15-6-8-18(9-7-15)26-12-17(11-23)21-22(26)20(24-13-25-21)16-4-3-5-19(10-16)28-2/h3-10,12-13H,1-2H3
InChIKeyBWHGUTQIHRMUNP-UHFFFAOYSA-N
XLogP4.17
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 4904403
5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 4911374
5-(2-methylphenyl)-4-(3-nitrophenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 4906718
1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid
CID 162647609
1-[3-methoxy-4-(3-methoxyphenyl)phenyl]ethanone
CID 20716225
4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477568
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
N-(4-acetylphenyl)-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121088698
3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 42748058
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
2-[3-[4-(3-methoxybenzoyl)imidazol-1-yl]phenyl]benzonitrile
CID 67430776
4-(3-methoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 82114912

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 4974186) is 5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(-c2ncnc3c(C#N)cn(-c4ccc(C(C)=O)cc4)c23)c1.
What is the InChIKey of 5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is BWHGUTQIHRMUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2/c1-14(27)15-6-8-18(9-7-15)26-12-17(11-23)21-22(26)20(24-13-25-21)16-4-3-5-19(10-16)28-2/h3-10,12-13H,1-2H3.
What are the key properties of 5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 368.40 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 4974186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).