N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

C21H24ClN5O3 — CID 12004616

IUPACN-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
SMILESCc1ccc(-c2c[n+](CC(=O)Nc3cc(=O)n(C)c(=O)n3C)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C21H23N5O3.ClH/c1-14-6-8-15(9-7-14)16-12-25(19-5-4-10-26(16)19)13-18(27)22-17-11-20(28)24(3)21(29)23(17)2;/h6-9,11-12H,4-5,10,13H2,1-3H3;1H
InChIKeySLBWYHNPBOSEFM-UHFFFAOYSA-N
MW429.91 g/mol
LogP-2.26
Rot. Bonds4

About N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 12004616) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
PubChem CID12004616
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC NameN-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
SMILESCc1ccc(-c2c[n+](CC(=O)Nc3cc(=O)n(C)c(=O)n3C)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C21H23N5O3.ClH/c1-14-6-8-15(9-7-14)16-12-25(19-5-4-10-26(16)19)13-18(27)22-17-11-20(28)24(3)21(29)23(17)2;/h6-9,11-12H,4-5,10,13H2,1-3H3;1H
InChIKeySLBWYHNPBOSEFM-UHFFFAOYSA-N
XLogP-2.26
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 5-2.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The IUPAC name of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (CID 12004616) is N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is Cc1ccc(-c2c[n+](CC(=O)Nc3cc(=O)n(C)c(=O)n3C)c3n2CCC3)cc1.[Cl-].
What is the InChIKey of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The InChIKey is SLBWYHNPBOSEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3.ClH/c1-14-6-8-15(9-7-14)16-12-25(19-5-4-10-26(16)19)13-18(27)22-17-11-20(28)24(3)21(29)23(17)2;/h6-9,11-12H,4-5,10,13H2,1-3H3;1H.
What are the key properties of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 429.91 g/mol, XLogP of -2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 12004616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).