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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Related Compounds

1-Benzyl-5-[1-(2-dimethylamino-ethylamino)-eth-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 935858
5-(1-Phenethylamino-propylidene)-pyrimidine-2,4,6-trione
CID 1398862
(5E)-5-[(cyclopropylamino)methylidene]-6-hydroxy-3-(2-phenylethyl)pyrimidine-2,4(3H,5H)-dione
CID 1400820
(5E)-5-{[(1-benzylpiperidin-4-yl)amino]methylidene}-6-hydroxy-3-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
CID 1419521
1-benzyl-5-({[2-(diethylamino)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2839905
(5Z)-1-cyclopropyl-5-{[(1-phenylethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3649150
5-[1-(1-Phenyl-ethylamino)-propylidene]-pyrimidine-2,4,6-trione
CID 3733249
1,3-Dimethyl-5-(1-phenethylamino-ethylidene)-pyrimidine-2,4,6-trione
CID 3781895
6-Benzyl-1-butyl-5-ethyluracil
CID 460917
5-[{[5-(diethylamino)pentan-2-yl]amino}(phenyl)methylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 657683
(5E)-5-{[(1-benzylpiperidin-4-yl)amino]methylidene}-2,6-dihydroxypyrimidin-4(5H)-one
CID 659681
5-(1-((1-benzylpiperidin-4-yl)amino)propylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 662508

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).