1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one

C13H12FN3O2 — CID 155345072

IUPAC1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one
SMILESO=c1ncc2c(n1-c1c(O)cccc1F)CNCC2
InChIInChI=1S/C13H12FN3O2/c14-9-2-1-3-11(18)12(9)17-10-7-15-5-4-8(10)6-16-13(17)19/h1-3,6,15,18H,4-5,7H2
InChIKeyTXCRBTLTGKFWCS-UHFFFAOYSA-N
MW261.26 g/mol
LogP0.72
Rot. Bonds1

About 1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one

1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one (PubChem CID 155345072) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one
PubChem CID155345072
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one
SMILESO=c1ncc2c(n1-c1c(O)cccc1F)CNCC2
InChIInChI=1S/C13H12FN3O2/c14-9-2-1-3-11(18)12(9)17-10-7-15-5-4-8(10)6-16-13(17)19/h1-3,6,15,18H,4-5,7H2
InChIKeyTXCRBTLTGKFWCS-UHFFFAOYSA-N
XLogP0.72
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one?
The IUPAC name of 1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one (CID 155345072) is 1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one?
The canonical SMILES for 1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one is O=c1ncc2c(n1-c1c(O)cccc1F)CNCC2.
What is the InChIKey of 1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one?
The InChIKey is TXCRBTLTGKFWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-9-2-1-3-11(18)12(9)17-10-7-15-5-4-8(10)6-16-13(17)19/h1-3,6,15,18H,4-5,7H2.
What are the key properties of 1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one?
1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one has a molecular weight of 261.26 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-one is sourced from PubChem (CID 155345072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).