[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea

C13H12FN5O4 — CID 135821968

IUPAC[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C13H12FN5O4/c14-8-3-1-7(2-4-8)6-19-11(21)9(5-16-18-12(15)22)10(20)17-13(19)23/h1-5,21H,6H2,(H3,15,18,22)(H,17,20,23)/b16-5+
InChIKeyMQOOBUBRUHBANY-FZSIALSZSA-N
MW321.27 g/mol
LogP-0.57
Rot. Bonds4

About [(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea

[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea (PubChem CID 135821968) has the molecular formula C13H12FN5O4 and a molecular weight of 321.27 g/mol. Its IUPAC name is [(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
PubChem CID135821968
Molecular FormulaC13H12FN5O4
Molecular Weight321.27 g/mol
Exact Mass321.09
IUPAC Name[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C13H12FN5O4/c14-8-3-1-7(2-4-8)6-19-11(21)9(5-16-18-12(15)22)10(20)17-13(19)23/h1-5,21H,6H2,(H3,15,18,22)(H,17,20,23)/b16-5+
InChIKeyMQOOBUBRUHBANY-FZSIALSZSA-N
XLogP-0.57
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017
1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135481406
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]pyrimidine-2,4-dione
CID 135420761
5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
CID 5041899
[(E)-[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135717075
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3733071
[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135822374
N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
CID 1397609
[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea
CID 4688077
N-[(Z)-[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 137289257
N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135429727
1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840187

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea?
The IUPAC name of [(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea (CID 135821968) is [(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea.
What is the SMILES notation for [(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea?
The canonical SMILES for [(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea is NC(=O)N/N=C/c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of [(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea?
The InChIKey is MQOOBUBRUHBANY-FZSIALSZSA-N. The full InChI is InChI=1S/C13H12FN5O4/c14-8-3-1-7(2-4-8)6-19-11(21)9(5-16-18-12(15)22)10(20)17-13(19)23/h1-5,21H,6H2,(H3,15,18,22)(H,17,20,23)/b16-5+.
What are the key properties of [(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea?
[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea has a molecular weight of 321.27 g/mol, XLogP of -0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea is sourced from PubChem (CID 135821968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).