4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

C23H25N3O3S — CID 156758457

IUPAC4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCOc1cc(C)cc(C)c1CCNc1cc(-c2ccc(C(=O)O)c(SC)c2)ncn1
InChIInChI=1S/C23H25N3O3S/c1-14-9-15(2)17(20(10-14)29-3)7-8-24-22-12-19(25-13-26-22)16-5-6-18(23(27)28)21(11-16)30-4/h5-6,9-13H,7-8H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyLWCOWSSAZIBOHF-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.84
Rot. Bonds8

About 4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (PubChem CID 156758457) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
PubChem CID156758457
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCOc1cc(C)cc(C)c1CCNc1cc(-c2ccc(C(=O)O)c(SC)c2)ncn1
InChIInChI=1S/C23H25N3O3S/c1-14-9-15(2)17(20(10-14)29-3)7-8-24-22-12-19(25-13-26-22)16-5-6-18(23(27)28)21(11-16)30-4/h5-6,9-13H,7-8H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyLWCOWSSAZIBOHF-UHFFFAOYSA-N
XLogP4.84
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381418
4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381487
4-[6-[2-(2-methoxy-4-methylsulfanylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135380741
4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758486
2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135381203
4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381067
4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid
CID 150543276
4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid
CID 151654577
2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid
CID 156562525
2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380377
4-[6-[2-(6-cyano-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135380866
2-(2-methoxy-4,6-dimethylphenyl)ethylcarbamic acid
CID 115171165

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (CID 156758457) is 4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is COc1cc(C)cc(C)c1CCNc1cc(-c2ccc(C(=O)O)c(SC)c2)ncn1.
What is the InChIKey of 4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The InChIKey is LWCOWSSAZIBOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-14-9-15(2)17(20(10-14)29-3)7-8-24-22-12-19(25-13-26-22)16-5-6-18(23(27)28)21(11-16)30-4/h5-6,9-13H,7-8H2,1-4H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid has a molecular weight of 423.54 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 156758457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).