1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea

C24H22N4O2 — CID 2017058

IUPAC1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)Nc1ccccc1
InChIInChI=1S/C24H22N4O2/c1-16-12-13-17(22-20-10-6-7-11-21(20)23(29)28(2)27-22)14-18(16)15-25-24(30)26-19-8-4-3-5-9-19/h3-14H,15H2,1-2H3,(H2,25,26,30)
InChIKeyLCZPTEQRRDGGLU-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.23
Rot. Bonds4

About 1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea

1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea (PubChem CID 2017058) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea
PubChem CID2017058
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)Nc1ccccc1
InChIInChI=1S/C24H22N4O2/c1-16-12-13-17(22-20-10-6-7-11-21(20)23(29)28(2)27-22)14-18(16)15-25-24(30)26-19-8-4-3-5-9-19/h3-14H,15H2,1-2H3,(H2,25,26,30)
InChIKeyLCZPTEQRRDGGLU-UHFFFAOYSA-N
XLogP4.23
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-arylphthalazin-1(2H)-3,4-Di-F
CID 56835134
2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(4-methylphenyl)acetamide
CID 600118
4-({3-[(4-Phenylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133279
(S)-3-(3,4-Difluoro-phenyl)-2-methyl-N-[(S)-1-methyl-2-oxo-5-(1-oxo-1,2-dihydro-isoquinolin-6-yl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-propionamide
CID 17747160
N-[3-(4-cyanophenyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 71453773
3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide
CID 162658234
1-(3,3-Dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea
CID 162661734
4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[4-[(4-methylphenyl)carbamoyl]phenyl]piperazine-1-carboxamide
CID 168278040
3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide
CID 4784122
N-(2,4-dimethylphenyl)-2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetamide
CID 648380
N-(2,4-dimethylphenyl)-4-(3-methyl-4-oxophthalazin-1-yl)benzamide
CID 1292350
(E)-N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylprop-2-enamide
CID 1889301

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea?
The IUPAC name of 1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea (CID 2017058) is 1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea is Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea?
The InChIKey is LCZPTEQRRDGGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-16-12-13-17(22-20-10-6-7-11-21(20)23(29)28(2)27-22)14-18(16)15-25-24(30)26-19-8-4-3-5-9-19/h3-14H,15H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea?
1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea has a molecular weight of 398.47 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylurea is sourced from PubChem (CID 2017058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).