1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C20H20N4O3 — CID 3777658

IUPAC1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\Cc1cccnc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H20N4O3/c1-2-16(22-12-15-9-6-10-21-11-15)17-18(25)23-20(27)24(19(17)26)13-14-7-4-3-5-8-14/h3-11,26H,2,12-13H2,1H3,(H,23,25,27)/b22-16+
InChIKeyXGXYVGXFXVIJBD-CJLVFECKSA-N
MW364.41 g/mol
LogP2.08
Rot. Bonds6

About 1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3777658) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3777658
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\Cc1cccnc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H20N4O3/c1-2-16(22-12-15-9-6-10-21-11-15)17-18(25)23-20(27)24(19(17)26)13-14-7-4-3-5-8-14/h3-11,26H,2,12-13H2,1H3,(H,23,25,27)/b22-16+
InChIKeyXGXYVGXFXVIJBD-CJLVFECKSA-N
XLogP2.08
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3777658) is 1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CC/C(=N\Cc1cccnc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is XGXYVGXFXVIJBD-CJLVFECKSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-2-16(22-12-15-9-6-10-21-11-15)17-18(25)23-20(27)24(19(17)26)13-14-7-4-3-5-8-14/h3-11,26H,2,12-13H2,1H3,(H,23,25,27)/b22-16+.
What are the key properties of 1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 364.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3777658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).