N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide

C23H21N5O2 — CID 39259943

IUPACN-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O2/c1-3-13-28-23(30)19-10-5-4-9-18(19)21(27-28)22(29)26-17-8-6-7-16(14-17)20-11-12-24-15(2)25-20/h4-12,14H,3,13H2,1-2H3,(H,26,29)
InChIKeyQGLOJUDJMLQOQP-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.82
Rot. Bonds5

About N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide

N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 39259943) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID39259943
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC NameN-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O2/c1-3-13-28-23(30)19-10-5-4-9-18(19)21(27-28)22(29)26-17-8-6-7-16(14-17)20-11-12-24-15(2)25-20/h4-12,14H,3,13H2,1-2H3,(H,26,29)
InChIKeyQGLOJUDJMLQOQP-UHFFFAOYSA-N
XLogP3.82
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 39027087
N-(4-bromo-3-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 3673937
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
4-oxo-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-propylphthalazine-1-carboxamide
CID 46441094
N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4963988
3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2482884
N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 5036813
3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide
CID 49035047
N-[4-(diethylsulfamoyl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 17398748
2-methyl-3-(methylamino)-N-[3-(2-methylpyrimidin-4-yl)phenyl]propanamide;hydrochloride
CID 119707145
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide (CID 39259943) is N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)c2ccccc2c1=O.
What is the InChIKey of N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is QGLOJUDJMLQOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-3-13-28-23(30)19-10-5-4-9-18(19)21(27-28)22(29)26-17-8-6-7-16(14-17)20-11-12-24-15(2)25-20/h4-12,14H,3,13H2,1-2H3,(H,26,29).
What are the key properties of N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 39259943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).