4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one

C17H18ClF2N5O2 — CID 133492142

IUPAC4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCN1CCN(c2cc(NCc3cc(Cl)ccc3OC(F)F)ncn2)CC1=O
InChIInChI=1S/C17H18ClF2N5O2/c1-24-4-5-25(9-16(24)26)15-7-14(22-10-23-15)21-8-11-6-12(18)2-3-13(11)27-17(19)20/h2-3,6-7,10,17H,4-5,8-9H2,1H3,(H,21,22,23)
InChIKeyXQANGNTXPGRKBS-UHFFFAOYSA-N
MW397.81 g/mol
LogP2.62
Rot. Bonds6

About 4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one

4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one (PubChem CID 133492142) has the molecular formula C17H18ClF2N5O2 and a molecular weight of 397.81 g/mol. Its IUPAC name is 4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one
PubChem CID133492142
Molecular FormulaC17H18ClF2N5O2
Molecular Weight397.81 g/mol
Exact Mass397.11
IUPAC Name4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCN1CCN(c2cc(NCc3cc(Cl)ccc3OC(F)F)ncn2)CC1=O
InChIInChI=1S/C17H18ClF2N5O2/c1-24-4-5-25(9-16(24)26)15-7-14(22-10-23-15)21-8-11-6-12(18)2-3-13(11)27-17(19)20/h2-3,6-7,10,17H,4-5,8-9H2,1H3,(H,21,22,23)
InChIKeyXQANGNTXPGRKBS-UHFFFAOYSA-N
XLogP2.62
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one (CID 133492142) is 4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one is CN1CCN(c2cc(NCc3cc(Cl)ccc3OC(F)F)ncn2)CC1=O.
What is the InChIKey of 4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The InChIKey is XQANGNTXPGRKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N5O2/c1-24-4-5-25(9-16(24)26)15-7-14(22-10-23-15)21-8-11-6-12(18)2-3-13(11)27-17(19)20/h2-3,6-7,10,17H,4-5,8-9H2,1H3,(H,21,22,23).
What are the key properties of 4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one?
4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one has a molecular weight of 397.81 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 133492142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).