1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea

C16H12F3N5O — CID 24859016

IUPAC1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea
SMILESCN(C(=O)Nc1ccnc2ccc(C(F)(F)F)cc12)c1cnccn1
InChIInChI=1S/C16H12F3N5O/c1-24(14-9-20-6-7-22-14)15(25)23-13-4-5-21-12-3-2-10(8-11(12)13)16(17,18)19/h2-9H,1H3,(H,21,23,25)
InChIKeyOESHLVCHDATSLU-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.71
Rot. Bonds2

About 1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea

1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea (PubChem CID 24859016) has the molecular formula C16H12F3N5O and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea.

Molecular Properties

Compound Name1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea
PubChem CID24859016
Molecular FormulaC16H12F3N5O
Molecular Weight347.30 g/mol
Exact Mass347.10
IUPAC Name1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea
SMILESCN(C(=O)Nc1ccnc2ccc(C(F)(F)F)cc12)c1cnccn1
InChIInChI=1S/C16H12F3N5O/c1-24(14-9-20-6-7-22-14)15(25)23-13-4-5-21-12-3-2-10(8-11(12)13)16(17,18)19/h2-9H,1H3,(H,21,23,25)
InChIKeyOESHLVCHDATSLU-UHFFFAOYSA-N
XLogP3.71
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea?
The IUPAC name of 1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea (CID 24859016) is 1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea.
What is the SMILES notation for 1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea?
The canonical SMILES for 1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea is CN(C(=O)Nc1ccnc2ccc(C(F)(F)F)cc12)c1cnccn1.
What is the InChIKey of 1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea?
The InChIKey is OESHLVCHDATSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O/c1-24(14-9-20-6-7-22-14)15(25)23-13-4-5-21-12-3-2-10(8-11(12)13)16(17,18)19/h2-9H,1H3,(H,21,23,25).
What are the key properties of 1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea?
1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea has a molecular weight of 347.30 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea is sourced from PubChem (CID 24859016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).