2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid

C20H21N3O2S2 — CID 54586994

IUPAC2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(SC)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H21N3O2S2/c1-4-15-12(2)21-20(16-9-10-18(26-3)27-16)23-19(15)22-14-7-5-13(6-8-14)11-17(24)25/h5-10H,4,11H2,1-3H3,(H,24,25)(H,21,22,23)
InChIKeyYLAIOOHSDYVNRC-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.17
Rot. Bonds7

About 2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 54586994) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID54586994
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(SC)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H21N3O2S2/c1-4-15-12(2)21-20(16-9-10-18(26-3)27-16)23-19(15)22-14-7-5-13(6-8-14)11-17(24)25/h5-10H,4,11H2,1-3H3,(H,24,25)(H,21,22,23)
InChIKeyYLAIOOHSDYVNRC-UHFFFAOYSA-N
XLogP5.17
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid (CID 54586994) is 2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid is CCc1c(C)nc(-c2ccc(SC)s2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is YLAIOOHSDYVNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-4-15-12(2)21-20(16-9-10-18(26-3)27-16)23-19(15)22-14-7-5-13(6-8-14)11-17(24)25/h5-10H,4,11H2,1-3H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 399.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-ethyl-6-methyl-2-(5-methylsulfanylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 54586994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).