2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile

C25H20N6O — CID 4576005

IUPAC2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2nc3ccccc3[nH]2)c(C)n1-n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C25H20N6O/c1-15-12-18(13-19(14-26)24-28-22-10-6-7-11-23(22)29-24)16(2)30(15)31-17(3)27-21-9-5-4-8-20(21)25(31)32/h4-13H,1-3H3,(H,28,29)
InChIKeyPAOKNJTXQLNEFU-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.38
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile (PubChem CID 4576005) has the molecular formula C25H20N6O and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile
PubChem CID4576005
Molecular FormulaC25H20N6O
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2nc3ccccc3[nH]2)c(C)n1-n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C25H20N6O/c1-15-12-18(13-19(14-26)24-28-22-10-6-7-11-23(22)29-24)16(2)30(15)31-17(3)27-21-9-5-4-8-20(21)25(31)32/h4-13H,1-3H3,(H,28,29)
InChIKeyPAOKNJTXQLNEFU-UHFFFAOYSA-N
XLogP4.38
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 3909191
(Z)-2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 124650445
2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7317266
2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
CID 175106645
2-(1H-benzimidazol-2-yl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 3136514
(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 6147066
(Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 56777683
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one
CID 3650080
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163326720
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
(Z)-3-(2-methyl-1H-indol-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822191

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile (CID 4576005) is 2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile is Cc1cc(C=C(C#N)c2nc3ccccc3[nH]2)c(C)n1-n1c(C)nc2ccccc2c1=O.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile?
The InChIKey is PAOKNJTXQLNEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O/c1-15-12-18(13-19(14-26)24-28-22-10-6-7-11-23(22)29-24)16(2)30(15)31-17(3)27-21-9-5-4-8-20(21)25(31)32/h4-13H,1-3H3,(H,28,29).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile has a molecular weight of 420.48 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 4576005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).