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

C28H37ClN4O3 — CID 51621927

IUPACethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H37ClN4O3/c1-2-36-26(34)24-23(30-27(35)31-25(24)21-3-5-22(29)6-4-21)17-32-7-9-33(10-8-32)28-14-18-11-19(15-28)13-20(12-18)16-28/h3-6,18-20,25H,2,7-17H2,1H3,(H2,30,31,35)/t18?,19?,20?,25-,28?/m1/s1
InChIKeyOPZSYMWKCFJYOA-GCLMJIJYSA-N
MW513.08 g/mol
LogP4.10
Rot. Bonds6

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

ethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51621927) has the molecular formula C28H37ClN4O3 and a molecular weight of 513.08 g/mol. Its IUPAC name is ethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51621927
Molecular FormulaC28H37ClN4O3
Molecular Weight513.08 g/mol
Exact Mass512.26
IUPAC Nameethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H37ClN4O3/c1-2-36-26(34)24-23(30-27(35)31-25(24)21-3-5-22(29)6-4-21)17-32-7-9-33(10-8-32)28-14-18-11-19(15-28)13-20(12-18)16-28/h3-6,18-20,25H,2,7-17H2,1H3,(H2,30,31,35)/t18?,19?,20?,25-,28?/m1/s1
InChIKeyOPZSYMWKCFJYOA-GCLMJIJYSA-N
XLogP4.10
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.08
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4916916
ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2973255
ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604740
ethyl 6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 50925655
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46253630
ethyl (4S)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690762
ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858404
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95785961
ethyl 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366340
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51621927) is ethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OPZSYMWKCFJYOA-GCLMJIJYSA-N. The full InChI is InChI=1S/C28H37ClN4O3/c1-2-36-26(34)24-23(30-27(35)31-25(24)21-3-5-22(29)6-4-21)17-32-7-9-33(10-8-32)28-14-18-11-19(15-28)13-20(12-18)16-28/h3-6,18-20,25H,2,7-17H2,1H3,(H2,30,31,35)/t18?,19?,20?,25-,28?/m1/s1.
What are the key properties of ethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 513.08 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51621927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).