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

C27H34N4O4 — CID 51607460

IUPACethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H34N4O4/c1-5-35-26(32)24-22(28-27(33)29-25(24)20-8-10-21(34-4)11-9-20)17-30-12-14-31(15-13-30)23-16-18(2)6-7-19(23)3/h6-11,16,25H,5,12-15,17H2,1-4H3,(H2,28,29,33)/t25-/m0/s1
InChIKeyUGHPFJRNGCZORD-VWLOTQADSA-N
MW478.59 g/mol
LogP3.31
Rot. Bonds7

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

ethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51607460) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51607460
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Nameethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H34N4O4/c1-5-35-26(32)24-22(28-27(33)29-25(24)20-8-10-21(34-4)11-9-20)17-30-12-14-31(15-13-30)23-16-18(2)6-7-19(23)3/h6-11,16,25H,5,12-15,17H2,1-4H3,(H2,28,29,33)/t25-/m0/s1
InChIKeyUGHPFJRNGCZORD-VWLOTQADSA-N
XLogP3.31
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920888
ethyl 4-(4-methoxyphenyl)-6-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820662
ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27994188
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 (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 (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184572
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 (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29021147
ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820478
ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51582735

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 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) is ethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UGHPFJRNGCZORD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-5-35-26(32)24-22(28-27(33)29-25(24)20-8-10-21(34-4)11-9-20)17-30-12-14-31(15-13-30)23-16-18(2)6-7-19(23)3/h6-11,16,25H,5,12-15,17H2,1-4H3,(H2,28,29,33)/t25-/m0/s1.
What are the key properties of ethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51607460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).