7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H13ClFN3O2 — CID 136507749

IUPAC7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(Cc1c(F)cccc1Cl)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C15H13ClFN3O2/c16-11-2-1-3-12(17)10(11)6-14(21)20-5-4-9-13(7-20)18-8-19-15(9)22/h1-3,8H,4-7H2,(H,18,19,22)
InChIKeyMIYJDVMTTYFSAI-UHFFFAOYSA-N
MW321.74 g/mol
LogP1.69
Rot. Bonds2

About 7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136507749) has the molecular formula C15H13ClFN3O2 and a molecular weight of 321.74 g/mol. Its IUPAC name is 7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136507749
Molecular FormulaC15H13ClFN3O2
Molecular Weight321.74 g/mol
Exact Mass321.07
IUPAC Name7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(Cc1c(F)cccc1Cl)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C15H13ClFN3O2/c16-11-2-1-3-12(17)10(11)6-14(21)20-5-4-9-13(7-20)18-8-19-15(9)22/h1-3,8H,4-7H2,(H,18,19,22)
InChIKeyMIYJDVMTTYFSAI-UHFFFAOYSA-N
XLogP1.69
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136507749) is 7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(Cc1c(F)cccc1Cl)N1CCc2c(nc[nH]c2=O)C1.
What is the InChIKey of 7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MIYJDVMTTYFSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O2/c16-11-2-1-3-12(17)10(11)6-14(21)20-5-4-9-13(7-20)18-8-19-15(9)22/h1-3,8H,4-7H2,(H,18,19,22).
What are the key properties of 7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 321.74 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-chloro-6-fluorophenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136507749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).