ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C25H28F2N4O3 — CID 42821572

IUPACethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)N(C)C(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C25H28F2N4O3/c1-3-34-24(32)22-21(29(2)25(33)28-23(22)17-8-10-18(26)11-9-17)16-30-12-14-31(15-13-30)20-7-5-4-6-19(20)27/h4-11,23H,3,12-16H2,1-2H3,(H,28,33)
InChIKeyTWXHAOPDYSPZPI-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.30
Rot. Bonds6

About ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821572) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821572
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Nameethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)N(C)C(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C25H28F2N4O3/c1-3-34-24(32)22-21(29(2)25(33)28-23(22)17-8-10-18(26)11-9-17)16-30-12-14-31(15-13-30)20-7-5-4-6-19(20)27/h4-11,23H,3,12-16H2,1-2H3,(H,28,33)
InChIKeyTWXHAOPDYSPZPI-UHFFFAOYSA-N
XLogP3.30
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821410
ethyl 6-(4-fluorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821575
ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139174
ethyl (6R)-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139547
ethyl 6-(4-chlorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821615
ethyl (4S)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 28819593
ethyl (6S)-4-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139845
ethyl (6R)-4-[[(3R)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139521
ethyl (6S)-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 93142073
ethyl 6-(4-chlorophenyl)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822066
ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139520
ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822062

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42821572) is ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)N(C)C(=O)NC1c1ccc(F)cc1.
What is the InChIKey of ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is TWXHAOPDYSPZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c1-3-34-24(32)22-21(29(2)25(33)28-23(22)17-8-10-18(26)11-9-17)16-30-12-14-31(15-13-30)20-7-5-4-6-19(20)27/h4-11,23H,3,12-16H2,1-2H3,(H,28,33).
What are the key properties of ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).