3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C18H22N4O2 — CID 135401632

IUPAC3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C18H22N4O2/c1-6-24-12-10-8-7-9-11(12)16-19-13-14(17(23)20-16)22(5)21-15(13)18(2,3)4/h7-10H,6H2,1-5H3,(H,19,20,23)
InChIKeyJFEMZDOGRMRCBH-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.02
Rot. Bonds3

About 3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135401632) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135401632
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C18H22N4O2/c1-6-24-12-10-8-7-9-11(12)16-19-13-14(17(23)20-16)22(5)21-15(13)18(2,3)4/h7-10H,6H2,1-5H3,(H,19,20,23)
InChIKeyJFEMZDOGRMRCBH-UHFFFAOYSA-N
XLogP3.02
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 135447056
Homosildenafil
CID 135565273
UK-150564
CID 135539056
Morpholinoacetildenafil
CID 135487662
Propan-2-Yl {[4-Ethoxy-3-(1-Methyl-7-Oxo-3-Propyl-6,7-Dihydro-1h-Pyrazolo[4,3-D]pyrimidin-5-Yl)phenyl]sulfonyl}carbamate
CID 135566614

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135401632) is 3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCOc1ccccc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1.
What is the InChIKey of 3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JFEMZDOGRMRCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-6-24-12-10-8-7-9-11(12)16-19-13-14(17(23)20-16)22(5)21-15(13)18(2,3)4/h7-10H,6H2,1-5H3,(H,19,20,23).
What are the key properties of 3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 326.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(2-ethoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135401632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).