1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione

C18H21ClN4O4 — CID 662444

IUPAC1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1/C=N/CCCN1CCOCC1
InChIInChI=1S/C18H21ClN4O4/c19-13-3-1-4-14(11-13)23-17(25)15(16(24)21-18(23)26)12-20-5-2-6-22-7-9-27-10-8-22/h1,3-4,11-12,25H,2,5-10H2,(H,21,24,26)/b20-12+
InChIKeyHGBIWNKJBAUPIR-UDWIEESQSA-N
MW392.84 g/mol
LogP1.03
Rot. Bonds6

About 1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione

1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione (PubChem CID 662444) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione
PubChem CID662444
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Name1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1/C=N/CCCN1CCOCC1
InChIInChI=1S/C18H21ClN4O4/c19-13-3-1-4-14(11-13)23-17(25)15(16(24)21-18(23)26)12-20-5-2-6-22-7-9-27-10-8-22/h1,3-4,11-12,25H,2,5-10H2,(H,21,24,26)/b20-12+
InChIKeyHGBIWNKJBAUPIR-UDWIEESQSA-N
XLogP1.03
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 51.03
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 1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione (CID 662444) is 1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1/C=N/CCCN1CCOCC1.
What is the InChIKey of 1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione?
The InChIKey is HGBIWNKJBAUPIR-UDWIEESQSA-N. The full InChI is InChI=1S/C18H21ClN4O4/c19-13-3-1-4-14(11-13)23-17(25)15(16(24)21-18(23)26)12-20-5-2-6-22-7-9-27-10-8-22/h1,3-4,11-12,25H,2,5-10H2,(H,21,24,26)/b20-12+.
What are the key properties of 1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione?
1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione has a molecular weight of 392.84 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 662444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).