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

C24H24ClN3O3 — CID 126619111

IUPAC3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid
SMILESCC(CN1CCc2nc(-c3ccc(OCc4ccc(Cl)cc4)cc3)ncc2C1)C(=O)O
InChIInChI=1S/C24H24ClN3O3/c1-16(24(29)30)13-28-11-10-22-19(14-28)12-26-23(27-22)18-4-8-21(9-5-18)31-15-17-2-6-20(25)7-3-17/h2-9,12,16H,10-11,13-15H2,1H3,(H,29,30)
InChIKeyIOLUBIQGIHXZPS-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.45
Rot. Bonds7

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

3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid (PubChem CID 126619111) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid
PubChem CID126619111
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid
SMILESCC(CN1CCc2nc(-c3ccc(OCc4ccc(Cl)cc4)cc3)ncc2C1)C(=O)O
InChIInChI=1S/C24H24ClN3O3/c1-16(24(29)30)13-28-11-10-22-19(14-28)12-26-23(27-22)18-4-8-21(9-5-18)31-15-17-2-6-20(25)7-3-17/h2-9,12,16H,10-11,13-15H2,1H3,(H,29,30)
InChIKeyIOLUBIQGIHXZPS-UHFFFAOYSA-N
XLogP4.45
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid (CID 126619111) is 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid is CC(CN1CCc2nc(-c3ccc(OCc4ccc(Cl)cc4)cc3)ncc2C1)C(=O)O.
What is the InChIKey of 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid?
The InChIKey is IOLUBIQGIHXZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-16(24(29)30)13-28-11-10-22-19(14-28)12-26-23(27-22)18-4-8-21(9-5-18)31-15-17-2-6-20(25)7-3-17/h2-9,12,16H,10-11,13-15H2,1H3,(H,29,30).
What are the key properties of 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid?
3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid has a molecular weight of 437.93 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 126619111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).