1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione

C21H25N5O5 — CID 4977015

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/CCCn3ccnc3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C21H25N5O5/c1-30-17-5-4-15(12-18(17)31-2)6-10-26-20(28)16(19(27)24-21(26)29)13-22-7-3-9-25-11-8-23-14-25/h4-5,8,11-14,28H,3,6-7,9-10H2,1-2H3,(H,24,27,29)/b22-13+
InChIKeyCDYXPEZQRXDTEU-LPYMAVHISA-N
MW427.46 g/mol
LogP1.21
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione (PubChem CID 4977015) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
PubChem CID4977015
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/CCCn3ccnc3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C21H25N5O5/c1-30-17-5-4-15(12-18(17)31-2)6-10-26-20(28)16(19(27)24-21(26)29)13-22-7-3-9-25-11-8-23-14-25/h4-5,8,11-14,28H,3,6-7,9-10H2,1-2H3,(H,24,27,29)/b22-13+
InChIKeyCDYXPEZQRXDTEU-LPYMAVHISA-N
XLogP1.21
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione (CID 4977015) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione is COc1ccc(CCn2c(O)c(/C=N/CCCn3ccnc3)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione?
The InChIKey is CDYXPEZQRXDTEU-LPYMAVHISA-N. The full InChI is InChI=1S/C21H25N5O5/c1-30-17-5-4-15(12-18(17)31-2)6-10-26-20(28)16(19(27)24-21(26)29)13-22-7-3-9-25-11-8-23-14-25/h4-5,8,11-14,28H,3,6-7,9-10H2,1-2H3,(H,24,27,29)/b22-13+.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione has a molecular weight of 427.46 g/mol, XLogP of 1.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 4977015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).