1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea

C26H27N5O3 — CID 121049418

IUPAC1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
SMILESCCCCOc1ccc(NC(=O)NCc2nn(Cc3ccccn3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C26H27N5O3/c1-2-3-16-34-21-13-11-19(12-14-21)29-26(33)28-17-24-22-9-4-5-10-23(22)25(32)31(30-24)18-20-8-6-7-15-27-20/h4-15H,2-3,16-18H2,1H3,(H2,28,29,33)
InChIKeyCLWZNDDWUNSLCD-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.34
Rot. Bonds9

About 1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea

1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea (PubChem CID 121049418) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
PubChem CID121049418
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
SMILESCCCCOc1ccc(NC(=O)NCc2nn(Cc3ccccn3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C26H27N5O3/c1-2-3-16-34-21-13-11-19(12-14-21)29-26(33)28-17-24-22-9-4-5-10-23(22)25(32)31(30-24)18-20-8-6-7-15-27-20/h4-15H,2-3,16-18H2,1H3,(H2,28,29,33)
InChIKeyCLWZNDDWUNSLCD-UHFFFAOYSA-N
XLogP4.34
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea
CID 121049412
1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049375
ethyl N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]carbamate
CID 121049296
1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121049060
2-(4-chlorophenoxy)-2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]propanamide
CID 121049255
3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049211
2-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049320
2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049267
2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049142
5-chloro-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]thiophene-2-carboxamide
CID 121049360
2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121049318
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 121049327

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea (CID 121049418) is 1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea is CCCCOc1ccc(NC(=O)NCc2nn(Cc3ccccn3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea?
The InChIKey is CLWZNDDWUNSLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-2-3-16-34-21-13-11-19(12-14-21)29-26(33)28-17-24-22-9-4-5-10-23(22)25(32)31(30-24)18-20-8-6-7-15-27-20/h4-15H,2-3,16-18H2,1H3,(H2,28,29,33).
What are the key properties of 1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea?
1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea has a molecular weight of 457.53 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea is sourced from PubChem (CID 121049418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).