5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione

C23H23N3O4 — CID 4594643

IUPAC5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\c1ccc2c(c1)CCC2)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H23N3O4/c1-3-19(24-16-8-7-14-5-4-6-15(14)13-16)20-21(27)25-23(29)26(22(20)28)17-9-11-18(30-2)12-10-17/h7-13,28H,3-6H2,1-2H3,(H,25,27,29)/b24-19+
InChIKeyHQWHWRXEFAZXDZ-LYBHJNIJSA-N
MW405.45 g/mol
LogP3.26
Rot. Bonds5

About 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione

5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 4594643) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
PubChem CID4594643
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\c1ccc2c(c1)CCC2)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H23N3O4/c1-3-19(24-16-8-7-14-5-4-6-15(14)13-16)20-21(27)25-23(29)26(22(20)28)17-9-11-18(30-2)12-10-17/h7-13,28H,3-6H2,1-2H3,(H,25,27,29)/b24-19+
InChIKeyHQWHWRXEFAZXDZ-LYBHJNIJSA-N
XLogP3.26
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.26
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 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione (CID 4594643) is 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione is CC/C(=N\c1ccc2c(c1)CCC2)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The InChIKey is HQWHWRXEFAZXDZ-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-3-19(24-16-8-7-14-5-4-6-15(14)13-16)20-21(27)25-23(29)26(22(20)28)17-9-11-18(30-2)12-10-17/h7-13,28H,3-6H2,1-2H3,(H,25,27,29)/b24-19+.
What are the key properties of 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 405.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 4594643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).