2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

C15H15N3O — CID 107384555

IUPAC2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1CCCCc2nc(Cc3cccnc3)ncc21
InChIInChI=1S/C15H15N3O/c19-14-6-2-1-5-13-12(14)10-17-15(18-13)8-11-4-3-7-16-9-11/h3-4,7,9-10H,1-2,5-6,8H2
InChIKeyDOCMZRCCKKYHHI-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.37
Rot. Bonds2

About 2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (PubChem CID 107384555) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
PubChem CID107384555
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1CCCCc2nc(Cc3cccnc3)ncc21
InChIInChI=1S/C15H15N3O/c19-14-6-2-1-5-13-12(14)10-17-15(18-13)8-11-4-3-7-16-9-11/h3-4,7,9-10H,1-2,5-6,8H2
InChIKeyDOCMZRCCKKYHHI-UHFFFAOYSA-N
XLogP2.37
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The IUPAC name of 2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (CID 107384555) is 2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.
What is the SMILES notation for 2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The canonical SMILES for 2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is O=C1CCCCc2nc(Cc3cccnc3)ncc21.
What is the InChIKey of 2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The InChIKey is DOCMZRCCKKYHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c19-14-6-2-1-5-13-12(14)10-17-15(18-13)8-11-4-3-7-16-9-11/h3-4,7,9-10H,1-2,5-6,8H2.
What are the key properties of 2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one has a molecular weight of 253.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is sourced from PubChem (CID 107384555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).