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

C18H21N3O5 — CID 1397700

IUPAC5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/C3CC3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C18H21N3O5/c1-25-14-6-3-11(9-15(14)26-2)7-8-21-17(23)13(10-19-12-4-5-12)16(22)20-18(21)24/h3,6,9-10,12,23H,4-5,7-8H2,1-2H3,(H,20,22,24)/b19-10+
InChIKeyAXWLEMFQOMXSQY-VXLYETTFSA-N
MW359.38 g/mol
LogP1.08
Rot. Bonds7

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

5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 1397700) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID1397700
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/C3CC3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C18H21N3O5/c1-25-14-6-3-11(9-15(14)26-2)7-8-21-17(23)13(10-19-12-4-5-12)16(22)20-18(21)24/h3,6,9-10,12,23H,4-5,7-8H2,1-2H3,(H,20,22,24)/b19-10+
InChIKeyAXWLEMFQOMXSQY-VXLYETTFSA-N
XLogP1.08
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (CID 1397700) is 5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is COc1ccc(CCn2c(O)c(/C=N/C3CC3)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of 5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is AXWLEMFQOMXSQY-VXLYETTFSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-25-14-6-3-11(9-15(14)26-2)7-8-21-17(23)13(10-19-12-4-5-12)16(22)20-18(21)24/h3,6,9-10,12,23H,4-5,7-8H2,1-2H3,(H,20,22,24)/b19-10+.
What are the key properties of 5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 359.38 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1397700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).