1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea

C15H20N4O2 — CID 110749124

IUPAC1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea
SMILESCC(C)(C)CNC(=O)NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H20N4O2/c1-15(2,3)9-17-14(21)16-8-12-10-6-4-5-7-11(10)13(20)19-18-12/h4-7H,8-9H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyCJGGXZNGYUOFAC-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.77
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea

1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea (PubChem CID 110749124) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea
PubChem CID110749124
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea
SMILESCC(C)(C)CNC(=O)NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H20N4O2/c1-15(2,3)9-17-14(21)16-8-12-10-6-4-5-7-11(10)13(20)19-18-12/h4-7H,8-9H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyCJGGXZNGYUOFAC-UHFFFAOYSA-N
XLogP1.77
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea (CID 110749124) is 1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea is CC(C)(C)CNC(=O)NCc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea?
The InChIKey is CJGGXZNGYUOFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-15(2,3)9-17-14(21)16-8-12-10-6-4-5-7-11(10)13(20)19-18-12/h4-7H,8-9H2,1-3H3,(H,19,20)(H2,16,17,21).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea?
1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea has a molecular weight of 288.35 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea is sourced from PubChem (CID 110749124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).