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

C19H23FN4O3 — CID 135889457

IUPAC5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESN[C@@H]1CCCC[C@@H]1/N=C/c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H23FN4O3/c20-13-7-5-12(6-8-13)9-10-24-18(26)14(17(25)23-19(24)27)11-22-16-4-2-1-3-15(16)21/h5-8,11,15-16,26H,1-4,9-10,21H2,(H,23,25,27)/b22-11+/t15-,16+/m1/s1
InChIKeyYRRMZBXYRYCLTH-ABLOKVARSA-N
MW374.42 g/mol
LogP1.31
Rot. Bonds5

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

5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 135889457) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID135889457
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESN[C@@H]1CCCC[C@@H]1/N=C/c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H23FN4O3/c20-13-7-5-12(6-8-13)9-10-24-18(26)14(17(25)23-19(24)27)11-22-16-4-2-1-3-15(16)21/h5-8,11,15-16,26H,1-4,9-10,21H2,(H,23,25,27)/b22-11+/t15-,16+/m1/s1
InChIKeyYRRMZBXYRYCLTH-ABLOKVARSA-N
XLogP1.31
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.31
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

5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
CID 5041899
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135429763
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135562054
5-[(2,4-difluorophenyl)iminomethyl]-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137075421
5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1402781
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
CID 3835002
5-ethyl-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 115946414
6-hydroxy-5-(naphthalen-1-yliminomethyl)-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137073461
5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1402189
5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 665850
[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135821968
5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
CID 135900843

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (CID 135889457) is 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is N[C@@H]1CCCC[C@@H]1/N=C/c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is YRRMZBXYRYCLTH-ABLOKVARSA-N. The full InChI is InChI=1S/C19H23FN4O3/c20-13-7-5-12(6-8-13)9-10-24-18(26)14(17(25)23-19(24)27)11-22-16-4-2-1-3-15(16)21/h5-8,11,15-16,26H,1-4,9-10,21H2,(H,23,25,27)/b22-11+/t15-,16+/m1/s1.
What are the key properties of 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 374.42 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135889457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).