4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one

C26H31F2N5O — CID 137175146

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)[nH]c1=O
InChIInChI=1S/C26H31F2N5O/c1-17(23-21(27)6-5-7-22(23)28)24-18(2)25(34)30-26(29-24)32(4)16-19-8-10-20(11-9-19)33-14-12-31(3)13-15-33/h5-11,17H,12-16H2,1-4H3,(H,29,30,34)
InChIKeyGZIMIFNFWCNLJH-UHFFFAOYSA-N
MW467.56 g/mol
LogP3.90
Rot. Bonds6

About 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one

4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one (PubChem CID 137175146) has the molecular formula C26H31F2N5O and a molecular weight of 467.56 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one
PubChem CID137175146
Molecular FormulaC26H31F2N5O
Molecular Weight467.56 g/mol
Exact Mass467.25
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)[nH]c1=O
InChIInChI=1S/C26H31F2N5O/c1-17(23-21(27)6-5-7-22(23)28)24-18(2)25(34)30-26(29-24)32(4)16-19-8-10-20(11-9-19)33-14-12-31(3)13-15-33/h5-11,17H,12-16H2,1-4H3,(H,29,30,34)
InChIKeyGZIMIFNFWCNLJH-UHFFFAOYSA-N
XLogP3.90
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[1-(2,6-Difluorophenyl)ethyl]-6-hydroxy-5-methyl-pyrimidin-2-yl]amino]benzonitrile
CID 135499849
5-Ethyl-2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-6-methyl-3H-pyrimidin-4-one
CID 135477410
8-methyl-4-(4-methylphenyl)-2-[(4-methylphenyl)amino]-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 667372
2-[(2,4-dimethylphenyl)amino]-4-(4-fluorophenyl)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 4890321
3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione
CID 7080712
6-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)-1H-pyrimidine-2,4-dione
CID 7080748
2-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 49813437
5-benzyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
CID 135400037
6-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
CID 135402502
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(N-methylanilino)-1H-pyrimidin-6-one
CID 135846106
4-[[4-[1-(2,6-Difluorophenyl)ethyl]-6-hydroxy-pyrimidin-2-yl]amino]benzonitrile
CID 136002592
4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one
CID 137175143

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one (CID 137175146) is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one is Cc1c(C(C)c2c(F)cccc2F)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)[nH]c1=O.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one?
The InChIKey is GZIMIFNFWCNLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O/c1-17(23-21(27)6-5-7-22(23)28)24-18(2)25(34)30-26(29-24)32(4)16-19-8-10-20(11-9-19)33-14-12-31(3)13-15-33/h5-11,17H,12-16H2,1-4H3,(H,29,30,34).
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one has a molecular weight of 467.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137175146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).