6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one

C12H13ClN4O — CID 153382096

IUPAC6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCNCC2)nc2cnc(Cl)cc12
InChIInChI=1S/C12H13ClN4O/c13-10-5-8-9(6-15-10)16-11(17-12(8)18)7-1-3-14-4-2-7/h5-7,14H,1-4H2,(H,16,17,18)
InChIKeyDMPIIKVWSIYUEM-UHFFFAOYSA-N
MW264.72 g/mol
LogP1.44
Rot. Bonds1

About 6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one

6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 153382096) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID153382096
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCNCC2)nc2cnc(Cl)cc12
InChIInChI=1S/C12H13ClN4O/c13-10-5-8-9(6-15-10)16-11(17-12(8)18)7-1-3-14-4-2-7/h5-7,14H,1-4H2,(H,16,17,18)
InChIKeyDMPIIKVWSIYUEM-UHFFFAOYSA-N
XLogP1.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one (CID 153382096) is 6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C2CCNCC2)nc2cnc(Cl)cc12.
What is the InChIKey of 6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DMPIIKVWSIYUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-10-5-8-9(6-15-10)16-11(17-12(8)18)7-1-3-14-4-2-7/h5-7,14H,1-4H2,(H,16,17,18).
What are the key properties of 6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one?
6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 264.72 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-piperidin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 153382096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).