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

C20H20N4O3 — CID 3259979

IUPAC5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\Cc1cccnc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C20H20N4O3/c1-3-15(22-12-14-8-6-10-21-11-14)17-18(25)23-20(27)24(19(17)26)16-9-5-4-7-13(16)2/h4-11,26H,3,12H2,1-2H3,(H,23,25,27)/b22-15+
InChIKeyLFOUWDDZLXOXDI-PXLXIMEGSA-N
MW364.41 g/mol
LogP2.33
Rot. Bonds5

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

5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (PubChem CID 3259979) 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-(2-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
PubChem CID3259979
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\Cc1cccnc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C20H20N4O3/c1-3-15(22-12-14-8-6-10-21-11-14)17-18(25)23-20(27)24(19(17)26)16-9-5-4-7-13(16)2/h4-11,26H,3,12H2,1-2H3,(H,23,25,27)/b22-15+
InChIKeyLFOUWDDZLXOXDI-PXLXIMEGSA-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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Related Compounds

(E)-5-(((pyridin-2-ylmethyl)amino)methylene)-2-thioxo-1-(p-tolyl)dihydropyrimidine-4,6(1H,5H)-dione
CID 1400859
1-Phenyl-5-[1-[(pyridin-3-ylmethyl)-amino]-prop-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 1423350
5-[1-[(Pyridin-3-ylmethyl)-amino]-prop-(E)-ylidene]-1-p-tolyl-pyrimidine-2,4,6-trione
CID 3729781
(5E)-1-(butan-2-yl)-5-{[(pyridin-3-ylmethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3794307
(5E)-1-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1916319
6-(4-phenylcyclohexyl)-5-(pyridin-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 66550321
5-[(4-methyl-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
CID 66550322
N-tert-butyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]pyridine-3-carboxamide
CID 663788
N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-propan-2-ylpyridine-3-carboxamide
CID 664836
N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 666692
(5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 919550
1-Phenyl-5-[1-[(pyridin-3-ylmethyl)-amino]-eth-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 938045

Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (CID 3259979) is 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is CC/C(=N\Cc1cccnc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is LFOUWDDZLXOXDI-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-15(22-12-14-8-6-10-21-11-14)17-18(25)23-20(27)24(19(17)26)16-9-5-4-7-13(16)2/h4-11,26H,3,12H2,1-2H3,(H,23,25,27)/b22-15+.
What are the key properties of 5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1-(2-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-(2-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3259979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).