[3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C16H16F2N4O2 — CID 2999574

IUPAC[3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H16F2N4O2/c17-15(18)24-13-4-1-3-12(11-13)14(23)21-7-9-22(10-8-21)16-19-5-2-6-20-16/h1-6,11,15H,7-10H2
InChIKeyIPAGRZOFUZAOND-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.04
Rot. Bonds4

About [3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 2999574) has the molecular formula C16H16F2N4O2 and a molecular weight of 334.33 g/mol. Its IUPAC name is [3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID2999574
Molecular FormulaC16H16F2N4O2
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name[3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H16F2N4O2/c17-15(18)24-13-4-1-3-12(11-13)14(23)21-7-9-22(10-8-21)16-19-5-2-6-20-16/h1-6,11,15H,7-10H2
InChIKeyIPAGRZOFUZAOND-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 2999574) is [3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1cccc(OC(F)F)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is IPAGRZOFUZAOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O2/c17-15(18)24-13-4-1-3-12(11-13)14(23)21-7-9-22(10-8-21)16-19-5-2-6-20-16/h1-6,11,15H,7-10H2.
What are the key properties of [3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 334.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 2999574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).