5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione

C20H20N4O3 — CID 3729781

IUPAC5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\Cc1cccnc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H20N4O3/c1-3-16(22-12-14-5-4-10-21-11-14)17-18(25)23-20(27)24(19(17)26)15-8-6-13(2)7-9-15/h4-11,26H,3,12H2,1-2H3,(H,23,25,27)/b22-16+
InChIKeyUDZSWLXVZBGNCH-CJLVFECKSA-N
MW364.41 g/mol
LogP2.33
Rot. Bonds5

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

5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 3729781) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
PubChem CID3729781
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\Cc1cccnc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H20N4O3/c1-3-16(22-12-14-5-4-10-21-11-14)17-18(25)23-20(27)24(19(17)26)15-8-6-13(2)7-9-15/h4-11,26H,3,12H2,1-2H3,(H,23,25,27)/b22-16+
InChIKeyUDZSWLXVZBGNCH-CJLVFECKSA-N
XLogP2.33
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.33
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 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (CID 3729781) is 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is CC/C(=N\Cc1cccnc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is UDZSWLXVZBGNCH-CJLVFECKSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-16(22-12-14-5-4-10-21-11-14)17-18(25)23-20(27)24(19(17)26)15-8-6-13(2)7-9-15/h4-11,26H,3,12H2,1-2H3,(H,23,25,27)/b22-16+.
What are the key properties of 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 364.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3729781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).