4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

C21H19F2N3O3S — CID 135381487

IUPAC4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCOc1cc(F)c(CCNc2cc(-c3ccc(C(=O)O)c(SC)c3)ncn2)c(F)c1
InChIInChI=1S/C21H19F2N3O3S/c1-29-13-8-16(22)14(17(23)9-13)5-6-24-20-10-18(25-11-26-20)12-3-4-15(21(27)28)19(7-12)30-2/h3-4,7-11H,5-6H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyFHBLJHRVHHAUMX-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.51
Rot. Bonds8

About 4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (PubChem CID 135381487) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
PubChem CID135381487
Molecular FormulaC21H19F2N3O3S
Molecular Weight431.46 g/mol
Exact Mass431.11
IUPAC Name4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCOc1cc(F)c(CCNc2cc(-c3ccc(C(=O)O)c(SC)c3)ncn2)c(F)c1
InChIInChI=1S/C21H19F2N3O3S/c1-29-13-8-16(22)14(17(23)9-13)5-6-24-20-10-18(25-11-26-20)12-3-4-15(21(27)28)19(7-12)30-2/h3-4,7-11H,5-6H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyFHBLJHRVHHAUMX-UHFFFAOYSA-N
XLogP4.51
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758457
4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381418
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
4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381067
6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid
CID 156758493
4-[6-[2-(6-cyano-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135380866
2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135381203
2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid
CID 156562525
4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid
CID 150543276
2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156759917
2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380377

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (CID 135381487) is 4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is COc1cc(F)c(CCNc2cc(-c3ccc(C(=O)O)c(SC)c3)ncn2)c(F)c1.
What is the InChIKey of 4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The InChIKey is FHBLJHRVHHAUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c1-29-13-8-16(22)14(17(23)9-13)5-6-24-20-10-18(25-11-26-20)12-3-4-15(21(27)28)19(7-12)30-2/h3-4,7-11H,5-6H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid has a molecular weight of 431.46 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 135381487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).