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

C23H21N5O2 — CID 121049708

IUPAC1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
SMILESCc1cccc(NC(=O)NCc2nn(Cc3cccnc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H21N5O2/c1-16-6-4-8-18(12-16)26-23(30)25-14-21-19-9-2-3-10-20(19)22(29)28(27-21)15-17-7-5-11-24-13-17/h2-13H,14-15H2,1H3,(H2,25,26,30)
InChIKeyNZTWBCYKVPWWNS-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.47
Rot. Bonds5

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

1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea (PubChem CID 121049708) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
PubChem CID121049708
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
SMILESCc1cccc(NC(=O)NCc2nn(Cc3cccnc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H21N5O2/c1-16-6-4-8-18(12-16)26-23(30)25-14-21-19-9-2-3-10-20(19)22(29)28(27-21)15-17-7-5-11-24-13-17/h2-13H,14-15H2,1H3,(H2,25,26,30)
InChIKeyNZTWBCYKVPWWNS-UHFFFAOYSA-N
XLogP3.47
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea with MolForge

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Related Compounds

3-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049522
3,5-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049524
1-(2,3-dimethoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049726
1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049733
3,4-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049525
1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049745
5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide
CID 121049488
1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049429
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]furan-2-carboxamide
CID 121049617
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121049579
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
CID 121049574
2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049696

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea (CID 121049708) is 1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea is Cc1cccc(NC(=O)NCc2nn(Cc3cccnc3)c(=O)c3ccccc23)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
The InChIKey is NZTWBCYKVPWWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-16-6-4-8-18(12-16)26-23(30)25-14-21-19-9-2-3-10-20(19)22(29)28(27-21)15-17-7-5-11-24-13-17/h2-13H,14-15H2,1H3,(H2,25,26,30).
What are the key properties of 1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea has a molecular weight of 399.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea is sourced from PubChem (CID 121049708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).