1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one

C13H18N4O2 — CID 146108421

IUPAC1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1ncc2ncn(CC3CCCOC3)c(=O)c21
InChIInChI=1S/C13H18N4O2/c1-2-17-12-11(6-15-17)14-9-16(13(12)18)7-10-4-3-5-19-8-10/h6,9-10H,2-5,7-8H2,1H3
InChIKeyDTNFRZAZQHCTHV-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.04
Rot. Bonds3

About 1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one

1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 146108421) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID146108421
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1ncc2ncn(CC3CCCOC3)c(=O)c21
InChIInChI=1S/C13H18N4O2/c1-2-17-12-11(6-15-17)14-9-16(13(12)18)7-10-4-3-5-19-8-10/h6,9-10H,2-5,7-8H2,1H3
InChIKeyDTNFRZAZQHCTHV-UHFFFAOYSA-N
XLogP1.04
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one (CID 146108421) is 1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one is CCn1ncc2ncn(CC3CCCOC3)c(=O)c21.
What is the InChIKey of 1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is DTNFRZAZQHCTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-2-17-12-11(6-15-17)14-9-16(13(12)18)7-10-4-3-5-19-8-10/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one?
1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 262.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(oxan-3-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 146108421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).