2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

C14H22N4O — CID 175610841

IUPAC2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(C)c1nc2nn(C(C)C)c(C(C)C)c2c(=O)[nH]1
InChIInChI=1S/C14H22N4O/c1-7(2)11-10-13(17-18(11)9(5)6)15-12(8(3)4)16-14(10)19/h7-9H,1-6H3,(H,15,16,17,19)
InChIKeyFSHOEIQHZGNBKS-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.95
Rot. Bonds3

About 2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 175610841) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID175610841
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(C)c1nc2nn(C(C)C)c(C(C)C)c2c(=O)[nH]1
InChIInChI=1S/C14H22N4O/c1-7(2)11-10-13(17-18(11)9(5)6)15-12(8(3)4)16-14(10)19/h7-9H,1-6H3,(H,15,16,17,19)
InChIKeyFSHOEIQHZGNBKS-UHFFFAOYSA-N
XLogP2.95
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile
CID 137030345
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CID 136960117
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one
CID 135819051
5-methyl-4-oxo-2-propan-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868088
5-iodo-2-propan-2-yl-1H-pyrimidin-6-one
CID 60835497
5-propan-2-yl-6H-thiadiazolo[5,4-d]pyrimidin-7-one
CID 135713023
5-(hydroxymethyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136965957
4-(3,5-dimethylphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136691706
1-cyclopentyl-6-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136627768
5-methyl-7-(2-methylpropyl)-2-propan-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135616759
4-methyl-2-propan-2-yl-(2,4,5,6-13C4)1H-pyrimidin-6-one
CID 175903663

Frequently Asked Questions

What is the IUPAC name of 2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one (CID 175610841) is 2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one is CC(C)c1nc2nn(C(C)C)c(C(C)C)c2c(=O)[nH]1.
What is the InChIKey of 2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is FSHOEIQHZGNBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-7(2)11-10-13(17-18(11)9(5)6)15-12(8(3)4)16-14(10)19/h7-9H,1-6H3,(H,15,16,17,19).
What are the key properties of 2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 262.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175610841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).