[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea

C14H15N5O4 — CID 135822374

IUPAC[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
SMILESCc1ccc(-n2c(O)c(/C=N/NC(N)=O)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C14H15N5O4/c1-7-3-4-9(5-8(7)2)19-12(21)10(6-16-18-13(15)22)11(20)17-14(19)23/h3-6,21H,1-2H3,(H3,15,18,22)(H,17,20,23)/b16-6+
InChIKeyKGMWIGZKQVCKJQ-OMCISZLKSA-N
MW317.31 g/mol
LogP-0.15
Rot. Bonds3

About [(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea

[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea (PubChem CID 135822374) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is [(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
PubChem CID135822374
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
SMILESCc1ccc(-n2c(O)c(/C=N/NC(N)=O)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C14H15N5O4/c1-7-3-4-9(5-8(7)2)19-12(21)10(6-16-18-13(15)22)11(20)17-14(19)23/h3-6,21H,1-2H3,(H3,15,18,22)(H,17,20,23)/b16-6+
InChIKeyKGMWIGZKQVCKJQ-OMCISZLKSA-N
XLogP-0.15
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 5-0.15
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

5-[(2-aminophenyl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1414869
1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 137073945
[(E)-[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135717075
[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 878182
[[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea
CID 2024298
N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]propanamide
CID 1397890
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-2,4-dione
CID 135469742
4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
CID 1226968
8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 135485051
5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 3258723
N-[(Z)-[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pentanamide
CID 135650695
1-(2,4-dimethylphenyl)-5-[(E)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135607276

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea?
The IUPAC name of [(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea (CID 135822374) is [(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea.
What is the SMILES notation for [(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea?
The canonical SMILES for [(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea is Cc1ccc(-n2c(O)c(/C=N/NC(N)=O)c(=O)[nH]c2=O)cc1C.
What is the InChIKey of [(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea?
The InChIKey is KGMWIGZKQVCKJQ-OMCISZLKSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-7-3-4-9(5-8(7)2)19-12(21)10(6-16-18-13(15)22)11(20)17-14(19)23/h3-6,21H,1-2H3,(H3,15,18,22)(H,17,20,23)/b16-6+.
What are the key properties of [(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea?
[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea has a molecular weight of 317.31 g/mol, XLogP of -0.15, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea is sourced from PubChem (CID 135822374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).