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

C22H32N4O5 — CID 3746828

IUPAC5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)CCC/N=C/c1c(O)n(CCc2ccc(OC)c(OC)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H32N4O5/c1-5-25(6-2)12-7-11-23-15-17-20(27)24-22(29)26(21(17)28)13-10-16-8-9-18(30-3)19(14-16)31-4/h8-9,14-15,28H,5-7,10-13H2,1-4H3,(H,24,27,29)/b23-15+
InChIKeyHZMALUVXADIDCD-HZHRSRAPSA-N
MW432.52 g/mol
LogP1.65
Rot. Bonds12

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

5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3746828) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3746828
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Name5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)CCC/N=C/c1c(O)n(CCc2ccc(OC)c(OC)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H32N4O5/c1-5-25(6-2)12-7-11-23-15-17-20(27)24-22(29)26(21(17)28)13-10-16-8-9-18(30-3)19(14-16)31-4/h8-9,14-15,28H,5-7,10-13H2,1-4H3,(H,24,27,29)/b23-15+
InChIKeyHZMALUVXADIDCD-HZHRSRAPSA-N
XLogP1.65
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.65
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 5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (CID 3746828) is 5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is CCN(CC)CCC/N=C/c1c(O)n(CCc2ccc(OC)c(OC)c2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is HZMALUVXADIDCD-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-5-25(6-2)12-7-11-23-15-17-20(27)24-22(29)26(21(17)28)13-10-16-8-9-18(30-3)19(14-16)31-4/h8-9,14-15,28H,5-7,10-13H2,1-4H3,(H,24,27,29)/b23-15+.
What are the key properties of 5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 432.52 g/mol, XLogP of 1.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3746828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).