methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H29ClN4O4 — CID 95202017

IUPACmethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4Cl)CC3)=C2C(=O)OC)cc1
InChIInChI=1S/C25H29ClN4O4/c1-3-34-18-10-8-17(9-11-18)23-22(24(31)33-2)20(27-25(32)28-23)16-29-12-14-30(15-13-29)21-7-5-4-6-19(21)26/h4-11,23H,3,12-16H2,1-2H3,(H2,27,28,32)/t23-/m1/s1
InChIKeyGCUSPYITZNWZHT-HSZRJFAPSA-N
MW484.98 g/mol
LogP3.34
Rot. Bonds7

About methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95202017) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95202017
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC Namemethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4Cl)CC3)=C2C(=O)OC)cc1
InChIInChI=1S/C25H29ClN4O4/c1-3-34-18-10-8-17(9-11-18)23-22(24(31)33-2)20(27-25(32)28-23)16-29-12-14-30(15-13-29)21-7-5-4-6-19(21)26/h4-11,23H,3,12-16H2,1-2H3,(H2,27,28,32)/t23-/m1/s1
InChIKeyGCUSPYITZNWZHT-HSZRJFAPSA-N
XLogP3.34
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(4-ethoxyphenyl)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921002
methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921015
methyl (4R)-4-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184318
methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184329
methyl (4R)-4-(4-fluorophenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181411
methyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184324
ethyl 4-(4-ethoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921025
methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366519
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
ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202035
methyl 2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920729
methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456923

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95202017) is methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4Cl)CC3)=C2C(=O)OC)cc1.
What is the InChIKey of methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GCUSPYITZNWZHT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-3-34-18-10-8-17(9-11-18)23-22(24(31)33-2)20(27-25(32)28-23)16-29-12-14-30(15-13-29)21-7-5-4-6-19(21)26/h4-11,23H,3,12-16H2,1-2H3,(H2,27,28,32)/t23-/m1/s1.
What are the key properties of methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 484.98 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95202017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).