4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid

C25H26FN3O3 — CID 126619093

IUPAC4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN1CCc2nc(-c3ccc(OCc4cccc(F)c4)cc3)ncc2C1
InChIInChI=1S/C25H26FN3O3/c1-17(11-24(30)31)14-29-10-9-23-20(15-29)13-27-25(28-23)19-5-7-22(8-6-19)32-16-18-3-2-4-21(26)12-18/h2-8,12-13,17H,9-11,14-16H2,1H3,(H,30,31)
InChIKeyKZZRIRGQZLFFLZ-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.33
Rot. Bonds8

About 4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid

4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (PubChem CID 126619093) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
PubChem CID126619093
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN1CCc2nc(-c3ccc(OCc4cccc(F)c4)cc3)ncc2C1
InChIInChI=1S/C25H26FN3O3/c1-17(11-24(30)31)14-29-10-9-23-20(15-29)13-27-25(28-23)19-5-7-22(8-6-19)32-16-18-3-2-4-21(26)12-18/h2-8,12-13,17H,9-11,14-16H2,1H3,(H,30,31)
InChIKeyKZZRIRGQZLFFLZ-UHFFFAOYSA-N
XLogP4.33
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (CID 126619093) is 4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is CC(CC(=O)O)CN1CCc2nc(-c3ccc(OCc4cccc(F)c4)cc3)ncc2C1.
What is the InChIKey of 4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
The InChIKey is KZZRIRGQZLFFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-17(11-24(30)31)14-29-10-9-23-20(15-29)13-27-25(28-23)19-5-7-22(8-6-19)32-16-18-3-2-4-21(26)12-18/h2-8,12-13,17H,9-11,14-16H2,1H3,(H,30,31).
What are the key properties of 4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid has a molecular weight of 435.50 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is sourced from PubChem (CID 126619093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).