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

C25H24Cl2FN3O3 — CID 126618682

IUPAC4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN1CCc2nc(-c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3F)ncc2C1
InChIInChI=1S/C25H24Cl2FN3O3/c1-15(8-24(32)33)12-31-7-6-23-17(13-31)11-29-25(30-23)19-4-3-18(10-22(19)28)34-14-16-2-5-20(26)21(27)9-16/h2-5,9-11,15H,6-8,12-14H2,1H3,(H,32,33)
InChIKeyIYTHXRHVQSMSGI-UHFFFAOYSA-N
MW504.39 g/mol
LogP5.64
Rot. Bonds8

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

4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (PubChem CID 126618682) has the molecular formula C25H24Cl2FN3O3 and a molecular weight of 504.39 g/mol. Its IUPAC name is 4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
PubChem CID126618682
Molecular FormulaC25H24Cl2FN3O3
Molecular Weight504.39 g/mol
Exact Mass503.12
IUPAC Name4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN1CCc2nc(-c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3F)ncc2C1
InChIInChI=1S/C25H24Cl2FN3O3/c1-15(8-24(32)33)12-31-7-6-23-17(13-31)11-29-25(30-23)19-4-3-18(10-22(19)28)34-14-16-2-5-20(26)21(27)9-16/h2-5,9-11,15H,6-8,12-14H2,1H3,(H,32,33)
InChIKeyIYTHXRHVQSMSGI-UHFFFAOYSA-N
XLogP5.64
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.39
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (CID 126618682) is 4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is CC(CC(=O)O)CN1CCc2nc(-c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3F)ncc2C1.
What is the InChIKey of 4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
The InChIKey is IYTHXRHVQSMSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O3/c1-15(8-24(32)33)12-31-7-6-23-17(13-31)11-29-25(30-23)19-4-3-18(10-22(19)28)34-14-16-2-5-20(26)21(27)9-16/h2-5,9-11,15H,6-8,12-14H2,1H3,(H,32,33).
What are the key properties of 4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid has a molecular weight of 504.39 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is sourced from PubChem (CID 126618682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).