5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione

C18H23FN4O3 — CID 3318475

IUPAC5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCN(C)CCC/N=C/c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H23FN4O3/c1-22(2)10-3-9-20-12-15-16(24)21-18(26)23(17(15)25)11-8-13-4-6-14(19)7-5-13/h4-7,12,25H,3,8-11H2,1-2H3,(H,21,24,26)/b20-12+
InChIKeyVGCNBQSALLZOBA-UDWIEESQSA-N
MW362.41 g/mol
LogP0.99
Rot. Bonds8

About 5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione

5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3318475) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3318475
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCN(C)CCC/N=C/c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H23FN4O3/c1-22(2)10-3-9-20-12-15-16(24)21-18(26)23(17(15)25)11-8-13-4-6-14(19)7-5-13/h4-7,12,25H,3,8-11H2,1-2H3,(H,21,24,26)/b20-12+
InChIKeyVGCNBQSALLZOBA-UDWIEESQSA-N
XLogP0.99
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1,3-Dimethyl-5-(1-phenethylamino-ethylidene)-pyrimidine-2,4,6-trione
CID 3781895
(5E)-3-(4-fluorobenzyl)-6-hydroxy-5-{[(4-methylpiperazin-1-yl)amino]methylidene}pyrimidine-2,4(3H,5H)-dione
CID 135485079
(5E)-5-{[(1-benzylpiperidin-4-yl)amino]methylidene}-2,6-dihydroxypyrimidin-4(5H)-one
CID 659681
5-(1-((4-fluorobenzyl)amino)ethylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 662520
(5Z)-3-butyl-6-hydroxy-5-{1-[(1-phenylethyl)amino]ethylidene}pyrimidine-2,4(3H,5H)-dione
CID 662935
(5E)-1-allyl-5-[1-(phenethylamino)ethylidene]barbituric acid
CID 1388988
5-(1-Phenethylamino-ethylidene)-pyrimidine-2,4,6-trione
CID 1397036

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (CID 3318475) is 5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is CN(C)CCC/N=C/c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is VGCNBQSALLZOBA-UDWIEESQSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-22(2)10-3-9-20-12-15-16(24)21-18(26)23(17(15)25)11-8-13-4-6-14(19)7-5-13/h4-7,12,25H,3,8-11H2,1-2H3,(H,21,24,26)/b20-12+.
What are the key properties of 5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 362.41 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyliminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3318475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).