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

C22H20ClN3O3 — CID 126619259

IUPAC2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid
SMILESO=C(O)CN1CCc2nc(-c3ccc(OCc4cccc(Cl)c4)cc3)ncc2C1
InChIInChI=1S/C22H20ClN3O3/c23-18-3-1-2-15(10-18)14-29-19-6-4-16(5-7-19)22-24-11-17-12-26(13-21(27)28)9-8-20(17)25-22/h1-7,10-11H,8-9,12-14H2,(H,27,28)
InChIKeyNQGNJVAYECUBIK-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.82
Rot. Bonds6

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

2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid (PubChem CID 126619259) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid
PubChem CID126619259
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid
SMILESO=C(O)CN1CCc2nc(-c3ccc(OCc4cccc(Cl)c4)cc3)ncc2C1
InChIInChI=1S/C22H20ClN3O3/c23-18-3-1-2-15(10-18)14-29-19-6-4-16(5-7-19)22-24-11-17-12-26(13-21(27)28)9-8-20(17)25-22/h1-7,10-11H,8-9,12-14H2,(H,27,28)
InChIKeyNQGNJVAYECUBIK-UHFFFAOYSA-N
XLogP3.82
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid (CID 126619259) is 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid is O=C(O)CN1CCc2nc(-c3ccc(OCc4cccc(Cl)c4)cc3)ncc2C1.
What is the InChIKey of 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid?
The InChIKey is NQGNJVAYECUBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-18-3-1-2-15(10-18)14-29-19-6-4-16(5-7-19)22-24-11-17-12-26(13-21(27)28)9-8-20(17)25-22/h1-7,10-11H,8-9,12-14H2,(H,27,28).
What are the key properties of 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid?
2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid has a molecular weight of 409.87 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 126619259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).