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

C28H33N3O3 — CID 126618816

IUPAC4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
SMILESCc1ccc(C)c(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)O)C4)cc2C)c1
InChIInChI=1S/C28H33N3O3/c1-18-5-6-20(3)23(11-18)17-34-26-8-7-22(13-21(26)4)28-29-14-24-16-31(10-9-25(24)30-28)15-19(2)12-27(32)33/h5-8,11,13-14,19H,9-10,12,15-17H2,1-4H3,(H,32,33)
InChIKeyVSQOUEMYBIIEPH-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.12
Rot. Bonds8

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

4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (PubChem CID 126618816) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
PubChem CID126618816
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
SMILESCc1ccc(C)c(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)O)C4)cc2C)c1
InChIInChI=1S/C28H33N3O3/c1-18-5-6-20(3)23(11-18)17-34-26-8-7-22(13-21(26)4)28-29-14-24-16-31(10-9-25(24)30-28)15-19(2)12-27(32)33/h5-8,11,13-14,19H,9-10,12,15-17H2,1-4H3,(H,32,33)
InChIKeyVSQOUEMYBIIEPH-UHFFFAOYSA-N
XLogP5.12
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (CID 126618816) is 4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is Cc1ccc(C)c(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)O)C4)cc2C)c1.
What is the InChIKey of 4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
The InChIKey is VSQOUEMYBIIEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-18-5-6-20(3)23(11-18)17-34-26-8-7-22(13-21(26)4)28-29-14-24-16-31(10-9-25(24)30-28)15-19(2)12-27(32)33/h5-8,11,13-14,19H,9-10,12,15-17H2,1-4H3,(H,32,33).
What are the key properties of 4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid has a molecular weight of 459.59 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is sourced from PubChem (CID 126618816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).