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

C32H33FN4O5 — CID 98232266

IUPACethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)CC2)N(C)C(=O)N[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H33FN4O5/c1-3-41-31(39)28-27(21-36-15-17-37(18-16-36)30(38)23-10-7-11-24(33)19-23)35(2)32(40)34-29(28)22-9-8-14-26(20-22)42-25-12-5-4-6-13-25/h4-14,19-20,29H,3,15-18,21H2,1-2H3,(H,34,40)/t29-/m1/s1
InChIKeyXJSXTMKMGUCBER-GDLZYMKVSA-N
MW572.64 g/mol
LogP4.59
Rot. Bonds8

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

ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98232266) has the molecular formula C32H33FN4O5 and a molecular weight of 572.64 g/mol. Its IUPAC name is ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID98232266
Molecular FormulaC32H33FN4O5
Molecular Weight572.64 g/mol
Exact Mass572.24
IUPAC Nameethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)CC2)N(C)C(=O)N[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H33FN4O5/c1-3-41-31(39)28-27(21-36-15-17-37(18-16-36)30(38)23-10-7-11-24(33)19-23)35(2)32(40)34-29(28)22-9-8-14-26(20-22)42-25-12-5-4-6-13-25/h4-14,19-20,29H,3,15-18,21H2,1-2H3,(H,34,40)/t29-/m1/s1
InChIKeyXJSXTMKMGUCBER-GDLZYMKVSA-N
XLogP4.59
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139547
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140229
ethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 98174625
ethyl (6R)-3-ethyl-6-(3-fluorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139598
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)-3-methyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98360565
ethyl 6-(3-chlorophenyl)-3-ethyl-4-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821788
ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822068
ethyl (6R)-4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139620
ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 93139570
ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823428

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 98232266) is ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)CC2)N(C)C(=O)N[C@@H]1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XJSXTMKMGUCBER-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H33FN4O5/c1-3-41-31(39)28-27(21-36-15-17-37(18-16-36)30(38)23-10-7-11-24(33)19-23)35(2)32(40)34-29(28)22-9-8-14-26(20-22)42-25-12-5-4-6-13-25/h4-14,19-20,29H,3,15-18,21H2,1-2H3,(H,34,40)/t29-/m1/s1.
What are the key properties of ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 572.64 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98232266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).