5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate

C19H24N4O3 — CID 1414742

IUPAC5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate
SMILESC/C(=N\CC[NH+]1CCCCC1)c1c([O-])n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H24N4O3/c1-14(20-10-13-22-11-6-3-7-12-22)16-17(24)21-19(26)23(18(16)25)15-8-4-2-5-9-15/h2,4-5,8-9,25H,3,6-7,10-13H2,1H3,(H,21,24,26)/b20-14+
InChIKeyATKNSRMGCIJFJO-XSFVSMFZSA-N
MW356.43 g/mol
LogP-0.52
Rot. Bonds5

About 5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate

5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate (PubChem CID 1414742) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate.

Molecular Properties

Compound Name5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate
PubChem CID1414742
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate
SMILESC/C(=N\CC[NH+]1CCCCC1)c1c([O-])n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H24N4O3/c1-14(20-10-13-22-11-6-3-7-12-22)16-17(24)21-19(26)23(18(16)25)15-8-4-2-5-9-15/h2,4-5,8-9,25H,3,6-7,10-13H2,1H3,(H,21,24,26)/b20-14+
InChIKeyATKNSRMGCIJFJO-XSFVSMFZSA-N
XLogP-0.52
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
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 5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate?
The IUPAC name of 5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate (CID 1414742) is 5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate.
What is the SMILES notation for 5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate?
The canonical SMILES for 5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate is C/C(=N\CC[NH+]1CCCCC1)c1c([O-])n(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate?
The InChIKey is ATKNSRMGCIJFJO-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-14(20-10-13-22-11-6-3-7-12-22)16-17(24)21-19(26)23(18(16)25)15-8-4-2-5-9-15/h2,4-5,8-9,25H,3,6-7,10-13H2,1H3,(H,21,24,26)/b20-14+.
What are the key properties of 5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate?
5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate has a molecular weight of 356.43 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate is sourced from PubChem (CID 1414742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).