3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate

C19H17ClN4O3 — CID 4977197

IUPAC3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate
SMILESCC/C(=N\Cc1ccc[nH+]c1)c1c([O-])n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H17ClN4O3/c1-2-15(22-11-12-4-3-9-21-10-12)16-17(25)23-19(27)24(18(16)26)14-7-5-13(20)6-8-14/h3-10,26H,2,11H2,1H3,(H,23,25,27)/b22-15+
InChIKeyRGBPIASMJNJMRP-PXLXIMEGSA-N
MW384.82 g/mol
LogP1.47
Rot. Bonds5

About 3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate

3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate (PubChem CID 4977197) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate
PubChem CID4977197
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate
SMILESCC/C(=N\Cc1ccc[nH+]c1)c1c([O-])n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H17ClN4O3/c1-2-15(22-11-12-4-3-9-21-10-12)16-17(25)23-19(27)24(18(16)26)14-7-5-13(20)6-8-14/h3-10,26H,2,11H2,1H3,(H,23,25,27)/b22-15+
InChIKeyRGBPIASMJNJMRP-PXLXIMEGSA-N
XLogP1.47
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate (CID 4977197) is 3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate is CC/C(=N\Cc1ccc[nH+]c1)c1c([O-])n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate?
The InChIKey is RGBPIASMJNJMRP-PXLXIMEGSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-2-15(22-11-12-4-3-9-21-10-12)16-17(25)23-19(27)24(18(16)26)14-7-5-13(20)6-8-14/h3-10,26H,2,11H2,1H3,(H,23,25,27)/b22-15+.
What are the key properties of 3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate?
3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate has a molecular weight of 384.82 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 4977197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).