2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C13H13N3O2 — CID 136696157

IUPAC2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cccnc2)nc2c1COCC2
InChIInChI=1S/C13H13N3O2/c17-13-10-8-18-5-3-11(10)15-12(16-13)6-9-2-1-4-14-7-9/h1-2,4,7H,3,5-6,8H2,(H,15,16,17)
InChIKeyOHANHYKLYNKZRN-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.83
Rot. Bonds2

About 2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696157) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696157
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cccnc2)nc2c1COCC2
InChIInChI=1S/C13H13N3O2/c17-13-10-8-18-5-3-11(10)15-12(16-13)6-9-2-1-4-14-7-9/h1-2,4,7H,3,5-6,8H2,(H,15,16,17)
InChIKeyOHANHYKLYNKZRN-UHFFFAOYSA-N
XLogP0.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696157) is 2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(Cc2cccnc2)nc2c1COCC2.
What is the InChIKey of 2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is OHANHYKLYNKZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-13-10-8-18-5-3-11(10)15-12(16-13)6-9-2-1-4-14-7-9/h1-2,4,7H,3,5-6,8H2,(H,15,16,17).
What are the key properties of 2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 243.27 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).