1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C18H23N3O4 — CID 662692

IUPAC1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(C)=N/c2ccc(OCC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N3O4/c1-4-6-11-21-17(23)15(16(22)20-18(21)24)12(3)19-13-7-9-14(10-8-13)25-5-2/h7-10,23H,4-6,11H2,1-3H3,(H,20,22,24)/b19-12+
InChIKeyDVGWJRDOBHMUTA-XDHOZWIPSA-N
MW345.40 g/mol
LogP2.58
Rot. Bonds7

About 1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 662692) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID662692
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(C)=N/c2ccc(OCC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N3O4/c1-4-6-11-21-17(23)15(16(22)20-18(21)24)12(3)19-13-7-9-14(10-8-13)25-5-2/h7-10,23H,4-6,11H2,1-3H3,(H,20,22,24)/b19-12+
InChIKeyDVGWJRDOBHMUTA-XDHOZWIPSA-N
XLogP2.58
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 662692) is 1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(/C(C)=N/c2ccc(OCC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is DVGWJRDOBHMUTA-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-4-6-11-21-17(23)15(16(22)20-18(21)24)12(3)19-13-7-9-14(10-8-13)25-5-2/h7-10,23H,4-6,11H2,1-3H3,(H,20,22,24)/b19-12+.
What are the key properties of 1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 345.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 662692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).