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

C18H22FN3O3 — CID 3270035

IUPAC1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22FN3O3/c1-3-5-10-22-17(24)15(16(23)21-18(22)25)14(4-2)20-11-12-6-8-13(19)9-7-12/h6-9,24H,3-5,10-11H2,1-2H3,(H,21,23,25)/b20-14+
InChIKeyHROFXJBWTAENDS-XSFVSMFZSA-N
MW347.39 g/mol
LogP2.58
Rot. Bonds7

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

1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3270035) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3270035
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22FN3O3/c1-3-5-10-22-17(24)15(16(23)21-18(22)25)14(4-2)20-11-12-6-8-13(19)9-7-12/h6-9,24H,3-5,10-11H2,1-2H3,(H,21,23,25)/b20-14+
InChIKeyHROFXJBWTAENDS-XSFVSMFZSA-N
XLogP2.58
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.58
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
1,3-Dimethyl-5-[1-(3-trifluoromethyl-phenylamino)-propylidene]-pyrimidine-2,4,6-trione
CID 1403133
(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
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
5-(1-((1-benzylpiperidin-4-yl)amino)propylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 662508
5-(1-((4-fluorobenzyl)amino)ethylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 662520
1,3-Dimethyl-5-[1-(1-phenylethylamino)propylidene]-1,3-diazinane-2,4,6-trione
CID 662766
(5Z)-3-butyl-6-hydroxy-5-{1-[(1-phenylethyl)amino]ethylidene}pyrimidine-2,4(3H,5H)-dione
CID 662935

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3270035) is 1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(/C(CC)=N/Cc2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is HROFXJBWTAENDS-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-3-5-10-22-17(24)15(16(23)21-18(22)25)14(4-2)20-11-12-6-8-13(19)9-7-12/h6-9,24H,3-5,10-11H2,1-2H3,(H,21,23,25)/b20-14+.
What are the key properties of 1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 347.39 g/mol, XLogP of 2.58, 7 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-[(4-fluorophenyl)methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3270035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).