ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C29H38N4O4 — CID 92661267

IUPACethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1
InChIInChI=1S/C29H38N4O4/c1-6-36-28(34)26-24(18-32-13-15-33(16-14-32)25-17-20(4)7-8-21(25)5)30-29(35)31-27(26)22-9-11-23(12-10-22)37-19(2)3/h7-12,17,19,27H,6,13-16,18H2,1-5H3,(H2,30,31,35)/t27-/m1/s1
InChIKeyLELYQUAJXFCTMS-HHHXNRCGSA-N
MW506.65 g/mol
LogP4.08
Rot. Bonds8

About ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92661267) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID92661267
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Nameethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1
InChIInChI=1S/C29H38N4O4/c1-6-36-28(34)26-24(18-32-13-15-33(16-14-32)25-17-20(4)7-8-21(25)5)30-29(35)31-27(26)22-9-11-23(12-10-22)37-19(2)3/h7-12,17,19,27H,6,13-16,18H2,1-5H3,(H2,30,31,35)/t27-/m1/s1
InChIKeyLELYQUAJXFCTMS-HHHXNRCGSA-N
XLogP4.08
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607460
ethyl (4R)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661215
ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661188
ethyl (4S)-2-oxo-6-(piperidin-1-ylmethyl)-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661222
ethyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46253676
ethyl 6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46253680
ethyl (4R)-4-(2-chlorophenyl)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181454
ethyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920888
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858404
ethyl (4S)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690762
ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202054

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92661267) is ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LELYQUAJXFCTMS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-6-36-28(34)26-24(18-32-13-15-33(16-14-32)25-17-20(4)7-8-21(25)5)30-29(35)31-27(26)22-9-11-23(12-10-22)37-19(2)3/h7-12,17,19,27H,6,13-16,18H2,1-5H3,(H2,30,31,35)/t27-/m1/s1.
What are the key properties of ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92661267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).