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

C23H26ClN5O3 — CID 46253630

IUPACethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN5O3/c1-2-32-22(30)20-18(26-23(31)27-21(20)16-6-8-17(24)9-7-16)15-28-11-13-29(14-12-28)19-5-3-4-10-25-19/h3-10,21H,2,11-15H2,1H3,(H2,26,27,31)
InChIKeyRTTHRWKCZFQUMO-UHFFFAOYSA-N
MW455.95 g/mol
LogP2.73
Rot. Bonds6

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

ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46253630) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46253630
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Nameethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN5O3/c1-2-32-22(30)20-18(26-23(31)27-21(20)16-6-8-17(24)9-7-16)15-28-11-13-29(14-12-28)19-5-3-4-10-25-19/h3-10,21H,2,11-15H2,1H3,(H2,26,27,31)
InChIKeyRTTHRWKCZFQUMO-UHFFFAOYSA-N
XLogP2.73
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-4-(3-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181520
ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51582735
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184166
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184165
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181425
ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2973255
ethyl 6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 50925655
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 4-(4-ethoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921025
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl 4-(4-fluorophenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276470
ethyl 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366340

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46253630) is ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RTTHRWKCZFQUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-2-32-22(30)20-18(26-23(31)27-21(20)16-6-8-17(24)9-7-16)15-28-11-13-29(14-12-28)19-5-3-4-10-25-19/h3-10,21H,2,11-15H2,1H3,(H2,26,27,31).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 455.95 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46253630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).