2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone

C16H18FN5O — CID 175815878

IUPAC2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone
SMILESO=C(Cc1ccc(Nc2ncc(F)cn2)cc1)N1CCNCC1
InChIInChI=1S/C16H18FN5O/c17-13-10-19-16(20-11-13)21-14-3-1-12(2-4-14)9-15(23)22-7-5-18-6-8-22/h1-4,10-11,18H,5-9H2,(H,19,20,21)
InChIKeyJQSKJNIDPGPXGQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.33
Rot. Bonds4

About 2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone

2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone (PubChem CID 175815878) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone
PubChem CID175815878
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone
SMILESO=C(Cc1ccc(Nc2ncc(F)cn2)cc1)N1CCNCC1
InChIInChI=1S/C16H18FN5O/c17-13-10-19-16(20-11-13)21-14-3-1-12(2-4-14)9-15(23)22-7-5-18-6-8-22/h1-4,10-11,18H,5-9H2,(H,19,20,21)
InChIKeyJQSKJNIDPGPXGQ-UHFFFAOYSA-N
XLogP1.33
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone (CID 175815878) is 2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone is O=C(Cc1ccc(Nc2ncc(F)cn2)cc1)N1CCNCC1.
What is the InChIKey of 2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone?
The InChIKey is JQSKJNIDPGPXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c17-13-10-19-16(20-11-13)21-14-3-1-12(2-4-14)9-15(23)22-7-5-18-6-8-22/h1-4,10-11,18H,5-9H2,(H,19,20,21).
What are the key properties of 2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone?
2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone has a molecular weight of 315.35 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone is sourced from PubChem (CID 175815878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).