5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione

C18H21FN4O3 — CID 5041899

IUPAC5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
SMILESNC1CCCCC1/N=C/c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21FN4O3/c19-12-7-5-11(6-8-12)10-23-17(25)13(16(24)22-18(23)26)9-21-15-4-2-1-3-14(15)20/h5-9,14-15,25H,1-4,10,20H2,(H,22,24,26)/b21-9+
InChIKeyDMJRGYNXFLHVNK-ZVBGSRNCSA-N
MW360.39 g/mol
LogP1.12
Rot. Bonds4

About 5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione

5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 5041899) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID5041899
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
SMILESNC1CCCCC1/N=C/c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21FN4O3/c19-12-7-5-11(6-8-12)10-23-17(25)13(16(24)22-18(23)26)9-21-15-4-2-1-3-14(15)20/h5-9,14-15,25H,1-4,10,20H2,(H,22,24,26)/b21-9+
InChIKeyDMJRGYNXFLHVNK-ZVBGSRNCSA-N
XLogP1.12
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
(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
(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
(5Z)-3-butyl-6-hydroxy-5-{1-[(1-phenylethyl)amino]ethylidene}pyrimidine-2,4(3H,5H)-dione
CID 662935
(5E)-1-benzyl-5-[(2-piperazin-1-ylethylamino)methylidene]-1,3-diazinane-2,4,6-trione
CID 1574732
(5Z)-3-butyl-5-{1-[(4-fluorobenzyl)amino]propylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3270035
(5E)-5-[[3-(dimethylamino)propylamino]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
CID 3318475
(E)-5-(((2-aminocyclohexyl)amino)methylene)-1-(4-fluorophenethyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 3452512
(5E)-5-[[2-(diethylamino)ethylamino]methylene]-1-phenethyl-barbituric acid
CID 3781852

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione (CID 5041899) is 5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione is NC1CCCCC1/N=C/c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is DMJRGYNXFLHVNK-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H21FN4O3/c19-12-7-5-11(6-8-12)10-23-17(25)13(16(24)22-18(23)26)9-21-15-4-2-1-3-14(15)20/h5-9,14-15,25H,1-4,10,20H2,(H,22,24,26)/b21-9+.
What are the key properties of 5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 360.39 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 5041899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).