6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one

C12H12ClFN4O — CID 153382171

IUPAC6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2(F)CCNCC2)nc2cnc(Cl)cc12
InChIInChI=1S/C12H12ClFN4O/c13-9-5-7-8(6-16-9)17-11(18-10(7)19)12(14)1-3-15-4-2-12/h5-6,15H,1-4H2,(H,17,18,19)
InChIKeyYMHHYPPBWTTZSD-UHFFFAOYSA-N
MW282.71 g/mol
LogP1.52
Rot. Bonds1

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

6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 153382171) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is 6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID153382171
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC Name6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2(F)CCNCC2)nc2cnc(Cl)cc12
InChIInChI=1S/C12H12ClFN4O/c13-9-5-7-8(6-16-9)17-11(18-10(7)19)12(14)1-3-15-4-2-12/h5-6,15H,1-4H2,(H,17,18,19)
InChIKeyYMHHYPPBWTTZSD-UHFFFAOYSA-N
XLogP1.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 51.52
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-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one (CID 153382171) is 6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C2(F)CCNCC2)nc2cnc(Cl)cc12.
What is the InChIKey of 6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YMHHYPPBWTTZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c13-9-5-7-8(6-16-9)17-11(18-10(7)19)12(14)1-3-15-4-2-12/h5-6,15H,1-4H2,(H,17,18,19).
What are the key properties of 6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one?
6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 282.71 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-fluoropiperidin-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 153382171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).