3-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-2-methyl-pyrido[1,2-a]pyrimidin-4-one

C28H28F2N4O — CID 44414008

IUPAC3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
InChIInChI=1S/C28H28F2N4O/c1-20-25(28(35)34-14-3-2-4-26(34)31-20)13-15-32-16-18-33(19-17-32)27(21-5-9-23(29)10-6-21)22-7-11-24(30)12-8-22/h2-12,14,27H,13,15-19H2,1H3
InChIKeyCYNVKODZVQUAQS-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.90
Rot. Bonds6

About 3-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-2-methyl-pyrido[1,2-a]pyrimidin-4-one

3-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-2-methyl-pyrido[1,2-a]pyrimidin-4-one (PubChem CID 44414008) has the molecular formula C28H28F2N4O and a molecular weight of 474.50 g/mol. Its IUPAC name is 3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-2-methyl-pyrido[1,2-a]pyrimidin-4-one
PubChem CID44414008
Molecular FormulaC28H28F2N4O
Molecular Weight474.50 g/mol
Exact Mass474.22
IUPAC Name3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
InChIInChI=1S/C28H28F2N4O/c1-20-25(28(35)34-14-3-2-4-26(34)31-20)13-15-32-16-18-33(19-17-32)27(21-5-9-23(29)10-6-21)22-7-11-24(30)12-8-22/h2-12,14,27H,13,15-19H2,1H3
InChIKeyCYNVKODZVQUAQS-UHFFFAOYSA-N
XLogP3.90
TPSA39.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity867

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-2-methyl-pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

Seganserin
CID 71767
US10829487, Example I-114
CID 138751120
2-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 16334275
2-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 17411416
2-{[benzyl(methyl)amino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 45851229
3-[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)-3,4-dihydropyrimidin-4-one
CID 25884627
6-(4-fluorophenyl)-3-(2-oxo-2-(4-phenethylpiperazin-1-yl)ethyl)pyrimidin-4(3H)-one
CID 25884778
2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-3-yl]acetamide
CID 45501250
2-{7-Benzyl-2-methyl-4-oxo-5H,6H,8H-pyrido[3,4-D]pyrimidin-3-YL}-N-[(4-fluorophenyl)methyl]acetamide
CID 46981837
2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-3-yl]-N-(propan-2-yl)acetamide
CID 49674347
2-[7-Benzyl-2-(4-fluorophenyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-3-YL]-N,N-diethylacetamide
CID 53031291
2-{7-Benzyl-4-oxo-2-propyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-3-YL}-N-[(4-fluorophenyl)methyl]acetamide
CID 53031427

Frequently Asked Questions

What is the IUPAC name of 3-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-2-methyl-pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-2-methyl-pyrido[1,2-a]pyrimidin-4-one (CID 44414008) is 3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-2-methyl-pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-2-methyl-pyrido[1,2-a]pyrimidin-4-one is CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F.
What is the InChIKey of 3-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-2-methyl-pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CYNVKODZVQUAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O/c1-20-25(28(35)34-14-3-2-4-26(34)31-20)13-15-32-16-18-33(19-17-32)27(21-5-9-23(29)10-6-21)22-7-11-24(30)12-8-22/h2-12,14,27H,13,15-19H2,1H3.
What are the key properties of 3-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-2-methyl-pyrido[1,2-a]pyrimidin-4-one?
3-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-2-methyl-pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 474.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-2-methyl-pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 44414008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).