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

C27H32N4O5 — CID 95201963

IUPACethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C27H32N4O5/c1-4-36-26(33)24-23(28-27(34)29-25(24)20-6-5-7-22(16-20)35-3)17-30-12-14-31(15-13-30)21-10-8-19(9-11-21)18(2)32/h5-11,16,25H,4,12-15,17H2,1-3H3,(H2,28,29,34)/t25-/m1/s1
InChIKeyKYRPUNBGWRMDJO-RUZDIDTESA-N
MW492.58 g/mol
LogP2.89
Rot. Bonds8

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

ethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95201963) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95201963
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Nameethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C27H32N4O5/c1-4-36-26(33)24-23(28-27(34)29-25(24)20-6-5-7-22(16-20)35-3)17-30-12-14-31(15-13-30)21-10-8-19(9-11-21)18(2)32/h5-11,16,25H,4,12-15,17H2,1-3H3,(H2,28,29,34)/t25-/m1/s1
InChIKeyKYRPUNBGWRMDJO-RUZDIDTESA-N
XLogP2.89
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(3-methoxyphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322283
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)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201953
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184282
ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27994188
ethyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920888
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 (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202035
ethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276895
ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51605222
ethyl 6-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46666054
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

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95201963) is ethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1.
What is the InChIKey of ethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KYRPUNBGWRMDJO-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N4O5/c1-4-36-26(33)24-23(28-27(34)29-25(24)20-6-5-7-22(16-20)35-3)17-30-12-14-31(15-13-30)21-10-8-19(9-11-21)18(2)32/h5-11,16,25H,4,12-15,17H2,1-3H3,(H2,28,29,34)/t25-/m1/s1.
What are the key properties of ethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95201963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).