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

C28H32F2N4O4 — CID 42821937

IUPACethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)C(C)C2)N(CC)C(=O)NC1c1cccc(F)c1
InChIInChI=1S/C28H32F2N4O4/c1-4-33-23(17-32-12-13-34(18(3)16-32)26(35)20-9-7-11-22(30)15-20)24(27(36)38-5-2)25(31-28(33)37)19-8-6-10-21(29)14-19/h6-11,14-15,18,25H,4-5,12-13,16-17H2,1-3H3,(H,31,37)
InChIKeyXJGHAYVRRHBDQV-UHFFFAOYSA-N
MW526.58 g/mol
LogP3.71
Rot. Bonds7

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

ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821937) has the molecular formula C28H32F2N4O4 and a molecular weight of 526.58 g/mol. Its IUPAC name is ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821937
Molecular FormulaC28H32F2N4O4
Molecular Weight526.58 g/mol
Exact Mass526.24
IUPAC Nameethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)C(C)C2)N(CC)C(=O)NC1c1cccc(F)c1
InChIInChI=1S/C28H32F2N4O4/c1-4-33-23(17-32-12-13-34(18(3)16-32)26(35)20-9-7-11-22(30)15-20)24(27(36)38-5-2)25(31-28(33)37)19-8-6-10-21(29)14-19/h6-11,14-15,18,25H,4-5,12-13,16-17H2,1-3H3,(H,31,37)
InChIKeyXJGHAYVRRHBDQV-UHFFFAOYSA-N
XLogP3.71
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (6S)-3-ethyl-4-[[(3R)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140534
ethyl (6R)-3-ethyl-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139613
ethyl 6-(2,5-dimethylphenyl)-3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823373
ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(3-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823597
ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822851
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140263
ethyl (6S)-6-(3-fluorophenyl)-4-[[(3R)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140255
ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98292121
ethyl (6S)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140275
ethyl (6R)-6-(3,4-dimethoxyphenyl)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625518
ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(3,4-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821817
ethyl (6R)-3-ethyl-6-(3-fluorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139598

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42821937) is ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)C(C)C2)N(CC)C(=O)NC1c1cccc(F)c1.
What is the InChIKey of ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XJGHAYVRRHBDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O4/c1-4-33-23(17-32-12-13-34(18(3)16-32)26(35)20-9-7-11-22(30)15-20)24(27(36)38-5-2)25(31-28(33)37)19-8-6-10-21(29)14-19/h6-11,14-15,18,25H,4-5,12-13,16-17H2,1-3H3,(H,31,37).
What are the key properties of ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 526.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).