5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide

C23H20ClN5O2 — CID 4088281

IUPAC5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(Cl)cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N
InChIInChI=1S/C23H20ClN5O2/c1-14(2)9-10-31-20-8-7-16(24)11-17(20)22(30)27-21-15(12-25)13-29-19-6-4-3-5-18(19)26-23(29)28-21/h3-8,11,13-14H,9-10H2,1-2H3,(H,26,27,28,30)
InChIKeyAFIYHTHTXLEGNP-UHFFFAOYSA-N
MW433.90 g/mol
LogP5.08
Rot. Bonds6

About 5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide

5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide (PubChem CID 4088281) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide
PubChem CID4088281
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(Cl)cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N
InChIInChI=1S/C23H20ClN5O2/c1-14(2)9-10-31-20-8-7-16(24)11-17(20)22(30)27-21-15(12-25)13-29-19-6-4-3-5-18(19)26-23(29)28-21/h3-8,11,13-14H,9-10H2,1-2H3,(H,26,27,28,30)
InChIKeyAFIYHTHTXLEGNP-UHFFFAOYSA-N
XLogP5.08
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide (CID 4088281) is 5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(Cl)cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N.
What is the InChIKey of 5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide?
The InChIKey is AFIYHTHTXLEGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-14(2)9-10-31-20-8-7-16(24)11-17(20)22(30)27-21-15(12-25)13-29-19-6-4-3-5-18(19)26-23(29)28-21/h3-8,11,13-14H,9-10H2,1-2H3,(H,26,27,28,30).
What are the key properties of 5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide?
5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide has a molecular weight of 433.90 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4088281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).