N-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

C19H23N5O2 — CID 647225

IUPACN-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCCCCNC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C19H23N5O2/c1-4-5-8-20-17(25)11-23-12-21-18-16(19(23)26)10-22-24(18)15-7-6-13(2)14(3)9-15/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,20,25)
InChIKeyXXYHTVYYFPVOIY-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.12
Rot. Bonds6

About N-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

N-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 647225) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
PubChem CID647225
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC NameN-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCCCCNC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C19H23N5O2/c1-4-5-8-20-17(25)11-23-12-21-18-16(19(23)26)10-22-24(18)15-7-6-13(2)14(3)9-15/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,20,25)
InChIKeyXXYHTVYYFPVOIY-UHFFFAOYSA-N
XLogP2.12
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 647225) is N-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is CCCCNC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O.
What is the InChIKey of N-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The InChIKey is XXYHTVYYFPVOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-4-5-8-20-17(25)11-23-12-21-18-16(19(23)26)10-22-24(18)15-7-6-13(2)14(3)9-15/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,20,25).
What are the key properties of N-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
N-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 353.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 647225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).