2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid

C18H19N3O4 — CID 120550011

IUPAC2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid
SMILESCc1cc(C(=O)N2CCc3cncnc3C2)cc(C)c1OCC(=O)O
InChIInChI=1S/C18H19N3O4/c1-11-5-14(6-12(2)17(11)25-9-16(22)23)18(24)21-4-3-13-7-19-10-20-15(13)8-21/h5-7,10H,3-4,8-9H2,1-2H3,(H,22,23)
InChIKeyZTQGCZBPUPSGJH-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.76
Rot. Bonds4

About 2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid

2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid (PubChem CID 120550011) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid
PubChem CID120550011
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid
SMILESCc1cc(C(=O)N2CCc3cncnc3C2)cc(C)c1OCC(=O)O
InChIInChI=1S/C18H19N3O4/c1-11-5-14(6-12(2)17(11)25-9-16(22)23)18(24)21-4-3-13-7-19-10-20-15(13)8-21/h5-7,10H,3-4,8-9H2,1-2H3,(H,22,23)
InChIKeyZTQGCZBPUPSGJH-UHFFFAOYSA-N
XLogP1.76
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid (CID 120550011) is 2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid is Cc1cc(C(=O)N2CCc3cncnc3C2)cc(C)c1OCC(=O)O.
What is the InChIKey of 2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid?
The InChIKey is ZTQGCZBPUPSGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11-5-14(6-12(2)17(11)25-9-16(22)23)18(24)21-4-3-13-7-19-10-20-15(13)8-21/h5-7,10H,3-4,8-9H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid?
2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid has a molecular weight of 341.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2,6-dimethylphenoxy]acetic acid is sourced from PubChem (CID 120550011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).