1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile

C28H21N5O2 — CID 21208647

IUPAC1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
SMILESCCOc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OCc1ccccc1
InChIInChI=1S/C28H21N5O2/c1-2-34-25-14-19(12-13-24(25)35-17-18-8-4-3-5-9-18)26-20(15-29)27(31)33-23-11-7-6-10-22(23)32-28(33)21(26)16-30/h3-14H,2,17,31H2,1H3
InChIKeyTYSYQMQSABNHIV-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.46
Rot. Bonds6

About 1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile

1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile (PubChem CID 21208647) has the molecular formula C28H21N5O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile.

Molecular Properties

Compound Name1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
PubChem CID21208647
Molecular FormulaC28H21N5O2
Molecular Weight459.51 g/mol
Exact Mass459.17
IUPAC Name1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
SMILESCCOc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OCc1ccccc1
InChIInChI=1S/C28H21N5O2/c1-2-34-25-14-19(12-13-24(25)35-17-18-8-4-3-5-9-18)26-20(15-29)27(31)33-23-11-7-6-10-22(23)32-28(33)21(26)16-30/h3-14H,2,17,31H2,1H3
InChIKeyTYSYQMQSABNHIV-UHFFFAOYSA-N
XLogP5.46
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-amino-3-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 15210133
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756
2-amino-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394421
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669
4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide
CID 56673359
4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile
CID 57145386
1-amino-3-(5-chloro-2-hydroxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 137089119
2,4-diamino-6-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397798
2-amino-6-ethoxy-4-(4-ethoxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 8615264
ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate
CID 122225994
1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3824744
3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4271577

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
The IUPAC name of 1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile (CID 21208647) is 1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile.
What is the SMILES notation for 1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
The canonical SMILES for 1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile is CCOc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OCc1ccccc1.
What is the InChIKey of 1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
The InChIKey is TYSYQMQSABNHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O2/c1-2-34-25-14-19(12-13-24(25)35-17-18-8-4-3-5-9-18)26-20(15-29)27(31)33-23-11-7-6-10-22(23)32-28(33)21(26)16-30/h3-14H,2,17,31H2,1H3.
What are the key properties of 1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile has a molecular weight of 459.51 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile is sourced from PubChem (CID 21208647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).