1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

C18H22N4O — CID 3235584

IUPAC1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C)c(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1
InChIInChI=1S/C18H22N4O/c1-12-6-7-13(2)14(8-12)10-21-11-19-16-15(17(21)23)9-20-22(16)18(3,4)5/h6-9,11H,10H2,1-5H3
InChIKeySBUZRPHSJBKVMF-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.01
Rot. Bonds2

About 1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3235584) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3235584
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C)c(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1
InChIInChI=1S/C18H22N4O/c1-12-6-7-13(2)14(8-12)10-21-11-19-16-15(17(21)23)9-20-22(16)18(3,4)5/h6-9,11H,10H2,1-5H3
InChIKeySBUZRPHSJBKVMF-UHFFFAOYSA-N
XLogP3.01
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 3235584) is 1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(C)c(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1.
What is the InChIKey of 1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SBUZRPHSJBKVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-12-6-7-13(2)14(8-12)10-21-11-19-16-15(17(21)23)9-20-22(16)18(3,4)5/h6-9,11H,10H2,1-5H3.
What are the key properties of 1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 310.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3235584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).