1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C19H25N3O3 — CID 3754676

IUPAC1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/CCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H25N3O3/c1-3-5-13-22-18(24)16(17(23)21-19(22)25)15(4-2)20-12-11-14-9-7-6-8-10-14/h6-10,24H,3-5,11-13H2,1-2H3,(H,21,23,25)/b20-15+
InChIKeyPMELUTGRAOORHI-HMMYKYKNSA-N
MW343.43 g/mol
LogP2.48
Rot. Bonds8

About 1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3754676) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3754676
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/CCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H25N3O3/c1-3-5-13-22-18(24)16(17(23)21-19(22)25)15(4-2)20-12-11-14-9-7-6-8-10-14/h6-10,24H,3-5,11-13H2,1-2H3,(H,21,23,25)/b20-15+
InChIKeyPMELUTGRAOORHI-HMMYKYKNSA-N
XLogP2.48
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3754676) is 1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(/C(CC)=N/CCc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is PMELUTGRAOORHI-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-3-5-13-22-18(24)16(17(23)21-19(22)25)15(4-2)20-12-11-14-9-7-6-8-10-14/h6-10,24H,3-5,11-13H2,1-2H3,(H,21,23,25)/b20-15+.
What are the key properties of 1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 343.43 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3754676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).