2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid

C19H21F3N4O3 — CID 11327338

IUPAC2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1nc(N2CCN(C)CC2)ncc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C19H21F3N4O3/c1-12-15(10-23-18(24-12)26-7-5-25(2)6-8-26)14-9-13(19(20,21)22)3-4-16(14)29-11-17(27)28/h3-4,9-10H,5-8,11H2,1-2H3,(H,27,28)
InChIKeyYSLZKBHEGZCEHQ-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.69
Rot. Bonds5

About 2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 11327338) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID11327338
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1nc(N2CCN(C)CC2)ncc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C19H21F3N4O3/c1-12-15(10-23-18(24-12)26-7-5-25(2)6-8-26)14-9-13(19(20,21)22)3-4-16(14)29-11-17(27)28/h3-4,9-10H,5-8,11H2,1-2H3,(H,27,28)
InChIKeyYSLZKBHEGZCEHQ-UHFFFAOYSA-N
XLogP2.69
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 11327338) is 2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid is Cc1nc(N2CCN(C)CC2)ncc1-c1cc(C(F)(F)F)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is YSLZKBHEGZCEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-12-15(10-23-18(24-12)26-7-5-25(2)6-8-26)14-9-13(19(20,21)22)3-4-16(14)29-11-17(27)28/h3-4,9-10H,5-8,11H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 410.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 11327338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).