1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea

C18H18N4O2 — CID 78514841

IUPAC1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCC2N=NC(=O)c3ccccc32)cc1C
InChIInChI=1S/C18H18N4O2/c1-11-7-8-13(9-12(11)2)20-18(24)19-10-16-14-5-3-4-6-15(14)17(23)22-21-16/h3-9,16H,10H2,1-2H3,(H2,19,20,24)
InChIKeyJUTQRLKKOZTJKT-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.77
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea

1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea (PubChem CID 78514841) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea
PubChem CID78514841
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCC2N=NC(=O)c3ccccc32)cc1C
InChIInChI=1S/C18H18N4O2/c1-11-7-8-13(9-12(11)2)20-18(24)19-10-16-14-5-3-4-6-15(14)17(23)22-21-16/h3-9,16H,10H2,1-2H3,(H2,19,20,24)
InChIKeyJUTQRLKKOZTJKT-UHFFFAOYSA-N
XLogP3.77
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea (CID 78514841) is 1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea is Cc1ccc(NC(=O)NCC2N=NC(=O)c3ccccc32)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea?
The InChIKey is JUTQRLKKOZTJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-11-7-8-13(9-12(11)2)20-18(24)19-10-16-14-5-3-4-6-15(14)17(23)22-21-16/h3-9,16H,10H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea?
1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea has a molecular weight of 322.37 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea is sourced from PubChem (CID 78514841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).