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

C27H31FN4O4 — CID 17025126

IUPACethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3F)CC2)N(CC)C(=O)NC1c1ccccc1
InChIInChI=1S/C27H31FN4O4/c1-3-32-22(18-30-14-16-31(17-15-30)25(33)20-12-8-9-13-21(20)28)23(26(34)36-4-2)24(29-27(32)35)19-10-6-5-7-11-19/h5-13,24H,3-4,14-18H2,1-2H3,(H,29,35)
InChIKeyZBHONEJHHKSWRI-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.19
Rot. Bonds7

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

ethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 17025126) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is ethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID17025126
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Nameethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3F)CC2)N(CC)C(=O)NC1c1ccccc1
InChIInChI=1S/C27H31FN4O4/c1-3-32-22(18-30-14-16-31(17-15-30)25(33)20-12-8-9-13-21(20)28)23(26(34)36-4-2)24(29-27(32)35)19-10-6-5-7-11-19/h5-13,24H,3-4,14-18H2,1-2H3,(H,29,35)
InChIKeyZBHONEJHHKSWRI-UHFFFAOYSA-N
XLogP3.19
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 3-ethyl-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 17025222
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)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 28575200
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 (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139595
ethyl 4-[(4-benzoylpiperazin-1-yl)methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821727
ethyl 4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823447
ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 28575250
ethyl (6S)-3-ethyl-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98292361
ethyl (6R)-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139547
ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139900
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-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 17025126) is ethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3F)CC2)N(CC)C(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZBHONEJHHKSWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-3-32-22(18-30-14-16-31(17-15-30)25(33)20-12-8-9-13-21(20)28)23(26(34)36-4-2)24(29-27(32)35)19-10-6-5-7-11-19/h5-13,24H,3-4,14-18H2,1-2H3,(H,29,35).
What are the key properties of ethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 3.19, 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-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 17025126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).