2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide

C21H21N4O2+ — CID 73358013

IUPAC2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide
SMILESCCc1c(C)[n+](CC(=O)Nc2ccccc2)c2n(c1=O)C1C=CC=CC1=N2
InChIInChI=1S/C21H20N4O2/c1-3-16-14(2)24(13-19(26)22-15-9-5-4-6-10-15)21-23-17-11-7-8-12-18(17)25(21)20(16)27/h4-12,18H,3,13H2,1-2H3/p+1
InChIKeyIGQORIVCXIFXLF-UHFFFAOYSA-O
MW361.43 g/mol
LogP2.40
Rot. Bonds4

About 2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide

2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide (PubChem CID 73358013) has the molecular formula C21H21N4O2+ and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide
PubChem CID73358013
Molecular FormulaC21H21N4O2+
Molecular Weight361.43 g/mol
Exact Mass361.17
IUPAC Name2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide
SMILESCCc1c(C)[n+](CC(=O)Nc2ccccc2)c2n(c1=O)C1C=CC=CC1=N2
InChIInChI=1S/C21H20N4O2/c1-3-16-14(2)24(13-19(26)22-15-9-5-4-6-10-15)21-23-17-11-7-8-12-18(17)25(21)20(16)27/h4-12,18H,3,13H2,1-2H3/p+1
InChIKeyIGQORIVCXIFXLF-UHFFFAOYSA-O
XLogP2.40
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide?
The IUPAC name of 2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide (CID 73358013) is 2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide.
What is the SMILES notation for 2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide?
The canonical SMILES for 2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide is CCc1c(C)[n+](CC(=O)Nc2ccccc2)c2n(c1=O)C1C=CC=CC1=N2.
What is the InChIKey of 2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide?
The InChIKey is IGQORIVCXIFXLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4O2/c1-3-16-14(2)24(13-19(26)22-15-9-5-4-6-10-15)21-23-17-11-7-8-12-18(17)25(21)20(16)27/h4-12,18H,3,13H2,1-2H3/p+1.
What are the key properties of 2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide?
2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide has a molecular weight of 361.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-methyl-4-oxo-5aH-pyrimido[1,2-a]benzimidazol-1-ium-1-yl)-N-phenylacetamide is sourced from PubChem (CID 73358013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).