1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione

C18H23N3O3 — CID 662935

IUPAC1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(C)=N/C(C)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N3O3/c1-4-5-11-21-17(23)15(16(22)20-18(21)24)13(3)19-12(2)14-9-7-6-8-10-14/h6-10,12,23H,4-5,11H2,1-3H3,(H,20,22,24)/b19-13+
InChIKeyLUGVCEMWHFLPLS-CPNJWEJPSA-N
MW329.40 g/mol
LogP2.61
Rot. Bonds6

About 1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione

1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione (PubChem CID 662935) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione
PubChem CID662935
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(C)=N/C(C)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N3O3/c1-4-5-11-21-17(23)15(16(22)20-18(21)24)13(3)19-12(2)14-9-7-6-8-10-14/h6-10,12,23H,4-5,11H2,1-3H3,(H,20,22,24)/b19-13+
InChIKeyLUGVCEMWHFLPLS-CPNJWEJPSA-N
XLogP2.61
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.61
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-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione (CID 662935) is 1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione is CCCCn1c(O)c(/C(C)=N/C(C)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione?
The InChIKey is LUGVCEMWHFLPLS-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-5-11-21-17(23)15(16(22)20-18(21)24)13(3)19-12(2)14-9-7-6-8-10-14/h6-10,12,23H,4-5,11H2,1-3H3,(H,20,22,24)/b19-13+.
What are the key properties of 1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione?
1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione has a molecular weight of 329.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 662935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).