1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione

C19H24FN3O3 — CID 135974368

IUPAC1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione
SMILESCCCCCC[C@@H](C)/N=C/c1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H24FN3O3/c1-3-4-5-6-7-13(2)21-12-16-17(24)22-19(26)23(18(16)25)15-10-8-14(20)9-11-15/h8-13,25H,3-7H2,1-2H3,(H,22,24,26)/b21-12+/t13-/m1/s1
InChIKeyCHNNGGCWQITAEN-LNOXHEFASA-N
MW361.42 g/mol
LogP3.15
Rot. Bonds8

About 1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione

1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione (PubChem CID 135974368) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione
PubChem CID135974368
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione
SMILESCCCCCC[C@@H](C)/N=C/c1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H24FN3O3/c1-3-4-5-6-7-13(2)21-12-16-17(24)22-19(26)23(18(16)25)15-10-8-14(20)9-11-15/h8-13,25H,3-7H2,1-2H3,(H,22,24,26)/b21-12+/t13-/m1/s1
InChIKeyCHNNGGCWQITAEN-LNOXHEFASA-N
XLogP3.15
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-6-hydroxy-5-(octyliminomethyl)pyrimidine-2,4-dione
CID 3718900
1-(4-bromophenyl)-5-[[(2S)-5-(diethylamino)pentan-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135885521
1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840781
5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 627302
N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide
CID 135481364
1-(4-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135420673
1-(4-fluorophenyl)-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844632
1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840187
N-[(Z)-[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pentanamide
CID 135650695
1-(3,5-dimethylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1402559
1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 3697230
2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135652602

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione (CID 135974368) is 1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione is CCCCCC[C@@H](C)/N=C/c1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione?
The InChIKey is CHNNGGCWQITAEN-LNOXHEFASA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-3-4-5-6-7-13(2)21-12-16-17(24)22-19(26)23(18(16)25)15-10-8-14(20)9-11-15/h8-13,25H,3-7H2,1-2H3,(H,22,24,26)/b21-12+/t13-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione?
1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione has a molecular weight of 361.42 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135974368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).