2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine

C21H26FN5 — CID 167429636

IUPAC2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine
SMILESCc1nn(CC(C)C)cc1Cc1cc(F)ccc1-c1ncc(CCN)cn1
InChIInChI=1S/C21H26FN5/c1-14(2)12-27-13-18(15(3)26-27)8-17-9-19(22)4-5-20(17)21-24-10-16(6-7-23)11-25-21/h4-5,9-11,13-14H,6-8,12,23H2,1-3H3
InChIKeyUOZNEMQMOQNXSE-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.54
Rot. Bonds7

About 2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine

2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine (PubChem CID 167429636) has the molecular formula C21H26FN5 and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine
PubChem CID167429636
Molecular FormulaC21H26FN5
Molecular Weight367.47 g/mol
Exact Mass367.22
IUPAC Name2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine
SMILESCc1nn(CC(C)C)cc1Cc1cc(F)ccc1-c1ncc(CCN)cn1
InChIInChI=1S/C21H26FN5/c1-14(2)12-27-13-18(15(3)26-27)8-17-9-19(22)4-5-20(17)21-24-10-16(6-7-23)11-25-21/h4-5,9-11,13-14H,6-8,12,23H2,1-3H3
InChIKeyUOZNEMQMOQNXSE-UHFFFAOYSA-N
XLogP3.54
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine?
The IUPAC name of 2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine (CID 167429636) is 2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine.
What is the SMILES notation for 2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine?
The canonical SMILES for 2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine is Cc1nn(CC(C)C)cc1Cc1cc(F)ccc1-c1ncc(CCN)cn1.
What is the InChIKey of 2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine?
The InChIKey is UOZNEMQMOQNXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5/c1-14(2)12-27-13-18(15(3)26-27)8-17-9-19(22)4-5-20(17)21-24-10-16(6-7-23)11-25-21/h4-5,9-11,13-14H,6-8,12,23H2,1-3H3.
What are the key properties of 2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine?
2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine has a molecular weight of 367.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 167429636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).