4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one

C21H21F2N5O — CID 135846088

IUPAC4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(N2CCN(c3ccccn3)CC2)[nH]c1=O
InChIInChI=1S/C21H21F2N5O/c1-14-18(13-15-16(22)5-4-6-17(15)23)25-21(26-20(14)29)28-11-9-27(10-12-28)19-7-2-3-8-24-19/h2-8H,9-13H2,1H3,(H,25,26,29)
InChIKeyZSYYYYOMVLMTCF-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.67
Rot. Bonds4

About 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one

4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 135846088) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID135846088
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(N2CCN(c3ccccn3)CC2)[nH]c1=O
InChIInChI=1S/C21H21F2N5O/c1-14-18(13-15-16(22)5-4-6-17(15)23)25-21(26-20(14)29)28-11-9-27(10-12-28)19-7-2-3-8-24-19/h2-8H,9-13H2,1H3,(H,25,26,29)
InChIKeyZSYYYYOMVLMTCF-UHFFFAOYSA-N
XLogP2.67
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

Azaperone
CID 15443
(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
Asp-5854
CID 24810000
BPKDi
CID 46901383
N-(2,4-Difluorophenyl)-4-(2-pyridinyl)-1-piperazineacetamide
CID 3547487
N-[2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788941
N,N-dimethyl-2-[3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10645210
N,N-dimethyl-2-[3-[4-(2-propylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10764021
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 11004075
N-[6-(2-fluorophenyl)-5-pyridin-4-ylpyrazin-2-yl]cyclopropanecarboxamide
CID 16071901
N-(4-Methylcyclohexyl)-1-(p-fluorobenzyl)-1,8-naphthyridin-2(1H)-on-3-carboxamide
CID 44157745
n-[6-(2-Fluorophenyl)-5-(3-fluoropyridin-4-yl)pyrazin-2-yl]cyclopropane-carboxamide
CID 53324032

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 135846088) is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2F)nc(N2CCN(c3ccccn3)CC2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is ZSYYYYOMVLMTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-14-18(13-15-16(22)5-4-6-17(15)23)25-21(26-20(14)29)28-11-9-27(10-12-28)19-7-2-3-8-24-19/h2-8H,9-13H2,1H3,(H,25,26,29).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 397.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135846088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).