methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H29FN4O5 — CID 95183808

IUPACmethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4F)CC3)=C2C(=O)OC)ccc1O
InChIInChI=1S/C25H29FN4O5/c1-3-35-21-14-16(8-9-20(21)31)23-22(24(32)34-2)18(27-25(33)28-23)15-29-10-12-30(13-11-29)19-7-5-4-6-17(19)26/h4-9,14,23,31H,3,10-13,15H2,1-2H3,(H2,27,28,33)/t23-/m0/s1
InChIKeyADGOBXYHMHFMEG-QHCPKHFHSA-N
MW484.53 g/mol
LogP2.53
Rot. Bonds7

About methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95183808) has the molecular formula C25H29FN4O5 and a molecular weight of 484.53 g/mol. Its IUPAC name is methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95183808
Molecular FormulaC25H29FN4O5
Molecular Weight484.53 g/mol
Exact Mass484.21
IUPAC Namemethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4F)CC3)=C2C(=O)OC)ccc1O
InChIInChI=1S/C25H29FN4O5/c1-3-35-21-14-16(8-9-20(21)31)23-22(24(32)34-2)18(27-25(33)28-23)15-29-10-12-30(13-11-29)19-7-5-4-6-17(19)26/h4-9,14,23,31H,3,10-13,15H2,1-2H3,(H2,27,28,33)/t23-/m0/s1
InChIKeyADGOBXYHMHFMEG-QHCPKHFHSA-N
XLogP2.53
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183798
methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366272
methyl (4R)-4-(4-fluorophenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181411
ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920801
methyl 4-(4-ethoxyphenyl)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921002
ethyl (4S)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 28819593
methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202017
methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201918
ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201953
methyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181398
methyl (4S)-4-(4-fluorophenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181414
ethyl (4R)-4-(3-chlorophenyl)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181506

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95183808) is methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4F)CC3)=C2C(=O)OC)ccc1O.
What is the InChIKey of methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ADGOBXYHMHFMEG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29FN4O5/c1-3-35-21-14-16(8-9-20(21)31)23-22(24(32)34-2)18(27-25(33)28-23)15-29-10-12-30(13-11-29)19-7-5-4-6-17(19)26/h4-9,14,23,31H,3,10-13,15H2,1-2H3,(H2,27,28,33)/t23-/m0/s1.
What are the key properties of methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95183808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).