5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione

C20H29N5O3 — CID 135821934

IUPAC5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\NCCN(CC)CC)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H29N5O3/c1-5-16(23-21-12-13-24(6-2)7-3)17-18(26)22-20(28)25(19(17)27)15-10-8-14(4)9-11-15/h8-11,21,27H,5-7,12-13H2,1-4H3,(H,22,26,28)/b23-16+
InChIKeyCTTWUGUAAYLNLW-XQNSMLJCSA-N
MW387.48 g/mol
LogP1.59
Rot. Bonds9

About 5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione

5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 135821934) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
PubChem CID135821934
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\NCCN(CC)CC)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H29N5O3/c1-5-16(23-21-12-13-24(6-2)7-3)17-18(26)22-20(28)25(19(17)27)15-10-8-14(4)9-11-15/h8-11,21,27H,5-7,12-13H2,1-4H3,(H,22,26,28)/b23-16+
InChIKeyCTTWUGUAAYLNLW-XQNSMLJCSA-N
XLogP1.59
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3512890
5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3839935
5-[N-[2-(diethylamino)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 559522
1-cyclohexyl-5-[N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3743763
N-[(Z)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]pentanamide
CID 137230095
2-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]guanidine
CID 135717373
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
5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3795366
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
5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 135842130

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (CID 135821934) is 5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is CC/C(=N\NCCN(CC)CC)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is CTTWUGUAAYLNLW-XQNSMLJCSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-5-16(23-21-12-13-24(6-2)7-3)17-18(26)22-20(28)25(19(17)27)15-10-8-14(4)9-11-15/h8-11,21,27H,5-7,12-13H2,1-4H3,(H,22,26,28)/b23-16+.
What are the key properties of 5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 387.48 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 135821934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).