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

C21H28N4O4 — CID 5141977

IUPAC5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\CCCN1CCOCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O4/c1-3-16(22-9-6-10-24-11-13-29-14-12-24)18-19(26)23-21(28)25(20(18)27)17-8-5-4-7-15(17)2/h4-5,7-8,27H,3,6,9-14H2,1-2H3,(H,23,26,28)/b22-16+
InChIKeyCIUSAPYPVJWFCQ-CJLVFECKSA-N
MW400.48 g/mol
LogP1.46
Rot. Bonds7

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

5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (PubChem CID 5141977) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
PubChem CID5141977
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\CCCN1CCOCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O4/c1-3-16(22-9-6-10-24-11-13-29-14-12-24)18-19(26)23-21(28)25(20(18)27)17-8-5-4-7-15(17)2/h4-5,7-8,27H,3,6,9-14H2,1-2H3,(H,23,26,28)/b22-16+
InChIKeyCIUSAPYPVJWFCQ-CJLVFECKSA-N
XLogP1.46
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (CID 5141977) is 5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is CC/C(=N\CCCN1CCOCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is CIUSAPYPVJWFCQ-CJLVFECKSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-16(22-9-6-10-24-11-13-29-14-12-24)18-19(26)23-21(28)25(20(18)27)17-8-5-4-7-15(17)2/h4-5,7-8,27H,3,6,9-14H2,1-2H3,(H,23,26,28)/b22-16+.
What are the key properties of 5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 400.48 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 5141977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).