5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid

C19H17F2N3O2S — CID 135381309

IUPAC5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid
SMILESCCc1cc(-c2cc(NCCc3c(F)cccc3F)ncn2)sc1C(=O)O
InChIInChI=1S/C19H17F2N3O2S/c1-2-11-8-16(27-18(11)19(25)26)15-9-17(24-10-23-15)22-7-6-12-13(20)4-3-5-14(12)21/h3-5,8-10H,2,6-7H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyKRNOHFBNBDOFLD-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.40
Rot. Bonds7

About 5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid

5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid (PubChem CID 135381309) has the molecular formula C19H17F2N3O2S and a molecular weight of 389.43 g/mol. Its IUPAC name is 5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid
PubChem CID135381309
Molecular FormulaC19H17F2N3O2S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid
SMILESCCc1cc(-c2cc(NCCc3c(F)cccc3F)ncn2)sc1C(=O)O
InChIInChI=1S/C19H17F2N3O2S/c1-2-11-8-16(27-18(11)19(25)26)15-9-17(24-10-23-15)22-7-6-12-13(20)4-3-5-14(12)21/h3-5,8-10H,2,6-7H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyKRNOHFBNBDOFLD-UHFFFAOYSA-N
XLogP4.40
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid (CID 135381309) is 5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid is CCc1cc(-c2cc(NCCc3c(F)cccc3F)ncn2)sc1C(=O)O.
What is the InChIKey of 5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid?
The InChIKey is KRNOHFBNBDOFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2S/c1-2-11-8-16(27-18(11)19(25)26)15-9-17(24-10-23-15)22-7-6-12-13(20)4-3-5-14(12)21/h3-5,8-10H,2,6-7H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid?
5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid has a molecular weight of 389.43 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid is sourced from PubChem (CID 135381309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).