3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid

C22H23N3O4S — CID 53325848

IUPAC3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid
SMILESCOc1ccc(CCNc2cc(-c3cccc(C(=O)O)c3)nc(SC)n2)cc1OC
InChIInChI=1S/C22H23N3O4S/c1-28-18-8-7-14(11-19(18)29-2)9-10-23-20-13-17(24-22(25-20)30-3)15-5-4-6-16(12-15)21(26)27/h4-8,11-13H,9-10H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyQMFYZORHTUFQLM-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.24
Rot. Bonds9

About 3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid

3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid (PubChem CID 53325848) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid
PubChem CID53325848
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid
SMILESCOc1ccc(CCNc2cc(-c3cccc(C(=O)O)c3)nc(SC)n2)cc1OC
InChIInChI=1S/C22H23N3O4S/c1-28-18-8-7-14(11-19(18)29-2)9-10-23-20-13-17(24-22(25-20)30-3)15-5-4-6-16(12-15)21(26)27/h4-8,11-13H,9-10H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyQMFYZORHTUFQLM-UHFFFAOYSA-N
XLogP4.24
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid (CID 53325848) is 3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid is COc1ccc(CCNc2cc(-c3cccc(C(=O)O)c3)nc(SC)n2)cc1OC.
What is the InChIKey of 3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid?
The InChIKey is QMFYZORHTUFQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-28-18-8-7-14(11-19(18)29-2)9-10-23-20-13-17(24-22(25-20)30-3)15-5-4-6-16(12-15)21(26)27/h4-8,11-13H,9-10H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid?
3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid has a molecular weight of 425.51 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 53325848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).