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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Related Compounds

4-[6-[(2-butan-2-yloxy-4-methylphenyl)methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133493370
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120970987
4-[6-(3-anilinopropylamino)pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 100648289
1-methyl-4-[6-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-4-yl]piperazin-2-one
CID 133489692
1-methyl-4-[6-[[1-(2-methylpropyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperazin-2-one
CID 133493356
4-[6-[(2-hydroxy-2-methylbutyl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464327
4-[6-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 90453878
(2S)-4-methyl-2-[[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]pentanoic acid
CID 122050080
4-[6-[1-(2-fluoro-6-methoxyphenyl)ethylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464722
4-[6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464744
N-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-ethoxypyrimidin-4-amine
CID 133491052
4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464287

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).