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

C27H30FN3O3 — CID 126618818

IUPAC4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
SMILESCc1cccc(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)O)C4)c(F)c2)c1C
InChIInChI=1S/C27H30FN3O3/c1-17(11-26(32)33)14-31-10-9-25-21(15-31)13-29-27(30-25)23-8-7-22(12-24(23)28)34-16-20-6-4-5-18(2)19(20)3/h4-8,12-13,17H,9-11,14-16H2,1-3H3,(H,32,33)
InChIKeyNKCDZJXLAFGWEP-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.95
Rot. Bonds8

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

4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (PubChem CID 126618818) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
PubChem CID126618818
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
SMILESCc1cccc(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)O)C4)c(F)c2)c1C
InChIInChI=1S/C27H30FN3O3/c1-17(11-26(32)33)14-31-10-9-25-21(15-31)13-29-27(30-25)23-8-7-22(12-24(23)28)34-16-20-6-4-5-18(2)19(20)3/h4-8,12-13,17H,9-11,14-16H2,1-3H3,(H,32,33)
InChIKeyNKCDZJXLAFGWEP-UHFFFAOYSA-N
XLogP4.95
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (CID 126618818) is 4-[2-[4-[(2,3-dimethylphenyl)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-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is Cc1cccc(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)O)C4)c(F)c2)c1C.
What is the InChIKey of 4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
The InChIKey is NKCDZJXLAFGWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-17(11-26(32)33)14-31-10-9-25-21(15-31)13-29-27(30-25)23-8-7-22(12-24(23)28)34-16-20-6-4-5-18(2)19(20)3/h4-8,12-13,17H,9-11,14-16H2,1-3H3,(H,32,33).
What are the key properties of 4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?
4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid has a molecular weight of 463.55 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is sourced from PubChem (CID 126618818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).