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

C21H22N4O3 — CID 3839935

IUPAC5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCCC(=NNc1ccccc1C)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N4O3/c1-4-16(23-24-17-8-6-5-7-14(17)3)18-19(26)22-21(28)25(20(18)27)15-11-9-13(2)10-12-15/h5-12,24,27H,4H2,1-3H3,(H,22,26,28)
InChIKeyOHYUPPOEGWFDAF-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.07
Rot. Bonds5

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

5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 3839935) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
PubChem CID3839935
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCCC(=NNc1ccccc1C)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N4O3/c1-4-16(23-24-17-8-6-5-7-14(17)3)18-19(26)22-21(28)25(20(18)27)15-11-9-13(2)10-12-15/h5-12,24,27H,4H2,1-3H3,(H,22,26,28)
InChIKeyOHYUPPOEGWFDAF-UHFFFAOYSA-N
XLogP3.07
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-C-ethyl-N-(naphthalen-1-ylamino)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 135606705
6-hydroxy-5-[(E)-C-methyl-N-(2-methylanilino)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
CID 135679843
2-chloro-N-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide
CID 3532673
2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide
CID 135630625
N-[(Z)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]pentanamide
CID 137230095
5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3795366
5-[C-ethyl-N-(naphthalen-1-ylamino)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3696701
5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3512890
5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135821934
2-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]guanidine
CID 135717373
5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3345557
5-[C-ethyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3726792

Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (CID 3839935) is 5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is CCC(=NNc1ccccc1C)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is OHYUPPOEGWFDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-16(23-24-17-8-6-5-7-14(17)3)18-19(26)22-21(28)25(20(18)27)15-11-9-13(2)10-12-15/h5-12,24,27H,4H2,1-3H3,(H,22,26,28).
What are the key properties of 5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 378.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3839935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).