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

C17H16N4O2 — CID 78458199

IUPAC1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea
SMILESCc1cccc(NC(=O)NCC2N=NC(=O)c3ccccc32)c1
InChIInChI=1S/C17H16N4O2/c1-11-5-4-6-12(9-11)19-17(23)18-10-15-13-7-2-3-8-14(13)16(22)21-20-15/h2-9,15H,10H2,1H3,(H2,18,19,23)
InChIKeyATQWCVUMMDMFTQ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.46
Rot. Bonds3

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

1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea (PubChem CID 78458199) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea
PubChem CID78458199
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea
SMILESCc1cccc(NC(=O)NCC2N=NC(=O)c3ccccc32)c1
InChIInChI=1S/C17H16N4O2/c1-11-5-4-6-12(9-11)19-17(23)18-10-15-13-7-2-3-8-14(13)16(22)21-20-15/h2-9,15H,10H2,1H3,(H2,18,19,23)
InChIKeyATQWCVUMMDMFTQ-UHFFFAOYSA-N
XLogP3.46
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea (CID 78458199) is 1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea is Cc1cccc(NC(=O)NCC2N=NC(=O)c3ccccc32)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea?
The InChIKey is ATQWCVUMMDMFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-5-4-6-12(9-11)19-17(23)18-10-15-13-7-2-3-8-14(13)16(22)21-20-15/h2-9,15H,10H2,1H3,(H2,18,19,23).
What are the key properties of 1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea?
1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea has a molecular weight of 308.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea is sourced from PubChem (CID 78458199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).