1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione

C20H28N4O5 — CID 3510144

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/CCCN(C)C)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C20H28N4O5/c1-23(2)10-5-9-21-13-15-18(25)22-20(27)24(19(15)26)11-8-14-6-7-16(28-3)17(12-14)29-4/h6-7,12-13,26H,5,8-11H2,1-4H3,(H,22,25,27)/b21-13+
InChIKeyWQLWJPZDXSAZBN-FYJGNVAPSA-N
MW404.47 g/mol
LogP0.87
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3510144) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3510144
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/CCCN(C)C)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C20H28N4O5/c1-23(2)10-5-9-21-13-15-18(25)22-20(27)24(19(15)26)11-8-14-6-7-16(28-3)17(12-14)29-4/h6-7,12-13,26H,5,8-11H2,1-4H3,(H,22,25,27)/b21-13+
InChIKeyWQLWJPZDXSAZBN-FYJGNVAPSA-N
XLogP0.87
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 3510144) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione is COc1ccc(CCn2c(O)c(/C=N/CCCN(C)C)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is WQLWJPZDXSAZBN-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-23(2)10-5-9-21-13-15-18(25)22-20(27)24(19(15)26)11-8-14-6-7-16(28-3)17(12-14)29-4/h6-7,12-13,26H,5,8-11H2,1-4H3,(H,22,25,27)/b21-13+.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 404.47 g/mol, XLogP of 0.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3510144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).