5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione

C16H19N3O4 — CID 3512890

IUPAC5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\CCO)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H19N3O4/c1-3-12(17-8-9-20)13-14(21)18-16(23)19(15(13)22)11-6-4-10(2)5-7-11/h4-7,20,22H,3,8-9H2,1-2H3,(H,18,21,23)/b17-12+
InChIKeyZAIDQUDCIVQSPH-SFQUDFHCSA-N
MW317.35 g/mol
LogP0.73
Rot. Bonds5

About 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione

5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 3512890) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
PubChem CID3512890
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCC/C(=N\CCO)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H19N3O4/c1-3-12(17-8-9-20)13-14(21)18-16(23)19(15(13)22)11-6-4-10(2)5-7-11/h4-7,20,22H,3,8-9H2,1-2H3,(H,18,21,23)/b17-12+
InChIKeyZAIDQUDCIVQSPH-SFQUDFHCSA-N
XLogP0.73
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.73
H-Bond Donors ≤ 53
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-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (CID 3512890) is 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is CC/C(=N\CCO)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is ZAIDQUDCIVQSPH-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-3-12(17-8-9-20)13-14(21)18-16(23)19(15(13)22)11-6-4-10(2)5-7-11/h4-7,20,22H,3,8-9H2,1-2H3,(H,18,21,23)/b17-12+.
What are the key properties of 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 317.35 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3512890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).