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

C21H27FN4O4 — CID 93139174

IUPACethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)N(C)C(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H27FN4O4/c1-4-30-20(28)18-17(13-25-9-11-26(12-10-25)14(2)27)24(3)21(29)23-19(18)15-5-7-16(22)8-6-15/h5-8,19H,4,9-13H2,1-3H3,(H,23,29)/t19-/m0/s1
InChIKeyJZMMIXCIUMNZQA-IBGZPJMESA-N
MW418.47 g/mol
LogP1.50
Rot. Bonds5

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

ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139174) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139174
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Nameethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)N(C)C(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H27FN4O4/c1-4-30-20(28)18-17(13-25-9-11-26(12-10-25)14(2)27)24(3)21(29)23-19(18)15-5-7-16(22)8-6-15/h5-8,19H,4,9-13H2,1-3H3,(H,23,29)/t19-/m0/s1
InChIKeyJZMMIXCIUMNZQA-IBGZPJMESA-N
XLogP1.50
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-(4-fluorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821575
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-(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-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821572
ethyl (6R)-6-(4-tert-butylphenyl)-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98292092
ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822062
ethyl (6R)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93141022
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140229
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 6-(4-chlorophenyl)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822066
ethyl (6R)-4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-(3-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140237
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

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139174) is ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)N(C)C(=O)N[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JZMMIXCIUMNZQA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-4-30-20(28)18-17(13-25-9-11-26(12-10-25)14(2)27)24(3)21(29)23-19(18)15-5-7-16(22)8-6-15/h5-8,19H,4,9-13H2,1-3H3,(H,23,29)/t19-/m0/s1.
What are the key properties of ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).