5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one

C20H24N6O2 — CID 136864735

IUPAC5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one
SMILESCCCCc1c(C)nc(-n2[nH]c(C)c(/N=N/c3ccc(C)cc3)c2=O)[nH]c1=O
InChIInChI=1S/C20H24N6O2/c1-5-6-7-16-13(3)21-20(22-18(16)27)26-19(28)17(14(4)25-26)24-23-15-10-8-12(2)9-11-15/h8-11,25H,5-7H2,1-4H3,(H,21,22,27)/b24-23+
InChIKeyPXLDEZDPOSNNRR-WCWDXBQESA-N
MW380.45 g/mol
LogP3.93
Rot. Bonds6

About 5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one

5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one (PubChem CID 136864735) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one
PubChem CID136864735
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one
SMILESCCCCc1c(C)nc(-n2[nH]c(C)c(/N=N/c3ccc(C)cc3)c2=O)[nH]c1=O
InChIInChI=1S/C20H24N6O2/c1-5-6-7-16-13(3)21-20(22-18(16)27)26-19(28)17(14(4)25-26)24-23-15-10-8-12(2)9-11-15/h8-11,25H,5-7H2,1-4H3,(H,21,22,27)/b24-23+
InChIKeyPXLDEZDPOSNNRR-WCWDXBQESA-N
XLogP3.93
TPSA108.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

5-butyl-4-methyl-2-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)-1H-pyrimidin-6-one
CID 136864725
4-[[5-methyl-2-(4-methyl-6-oxo-5-propyl-1H-pyrimidin-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 136864749
2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136864742
2-[4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136864762
2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one
CID 136864869
2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one
CID 136864868
4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one
CID 136864884
4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one
CID 136864900
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
5-methyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-2-(4-pentylcyclohexyl)-1H-pyrazol-3-one
CID 136625866
4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 135976122
5-butyl-2-(4-ethylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one
CID 135491325

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one (CID 136864735) is 5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one is CCCCc1c(C)nc(-n2[nH]c(C)c(/N=N/c3ccc(C)cc3)c2=O)[nH]c1=O.
What is the InChIKey of 5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one?
The InChIKey is PXLDEZDPOSNNRR-WCWDXBQESA-N. The full InChI is InChI=1S/C20H24N6O2/c1-5-6-7-16-13(3)21-20(22-18(16)27)26-19(28)17(14(4)25-26)24-23-15-10-8-12(2)9-11-15/h8-11,25H,5-7H2,1-4H3,(H,21,22,27)/b24-23+.
What are the key properties of 5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one?
5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one has a molecular weight of 380.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136864735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).