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

C20H22ClN5O3 — CID 12005740

IUPACN-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
SMILESCn1c(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc(=O)n(C)c1=O.[Cl-]
InChIInChI=1S/C20H21N5O3.ClH/c1-22-16(11-19(27)23(2)20(22)28)21-17(26)13-24-12-15(14-7-4-3-5-8-14)25-10-6-9-18(24)25;/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3;1H
InChIKeyCTHMHEQQQYWPJK-UHFFFAOYSA-N
MW415.88 g/mol
LogP-2.57
Rot. Bonds4

About N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(3-phenyl-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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride (PubChem CID 12005740) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(3-phenyl-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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
PubChem CID12005740
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC NameN-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
SMILESCn1c(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc(=O)n(C)c1=O.[Cl-]
InChIInChI=1S/C20H21N5O3.ClH/c1-22-16(11-19(27)23(2)20(22)28)21-17(26)13-24-12-15(14-7-4-3-5-8-14)25-10-6-9-18(24)25;/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3;1H
InChIKeyCTHMHEQQQYWPJK-UHFFFAOYSA-N
XLogP-2.57
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 5-2.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(3-phenyl-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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride (CID 12005740) is N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(3-phenyl-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-phenyl-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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride is Cn1c(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc(=O)n(C)c1=O.[Cl-].
What is the InChIKey of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride?
The InChIKey is CTHMHEQQQYWPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3.ClH/c1-22-16(11-19(27)23(2)20(22)28)21-17(26)13-24-12-15(14-7-4-3-5-8-14)25-10-6-9-18(24)25;/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3;1H.
What are the key properties of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(3-phenyl-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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride has a molecular weight of 415.88 g/mol, XLogP of -2.57, 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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride is sourced from PubChem (CID 12005740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).