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

C27H34N4O5 — CID 95183798

IUPACmethyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccc(C)cc4C)CC3)=C2C(=O)OC)ccc1O
InChIInChI=1S/C27H34N4O5/c1-5-36-23-15-19(7-9-22(23)32)25-24(26(33)35-4)20(28-27(34)29-25)16-30-10-12-31(13-11-30)21-8-6-17(2)14-18(21)3/h6-9,14-15,25,32H,5,10-13,16H2,1-4H3,(H2,28,29,34)/t25-/m0/s1
InChIKeyUOZBGRJKNVYTPJ-VWLOTQADSA-N
MW494.59 g/mol
LogP3.01
Rot. Bonds7

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

methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95183798) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95183798
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Namemethyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccc(C)cc4C)CC3)=C2C(=O)OC)ccc1O
InChIInChI=1S/C27H34N4O5/c1-5-36-23-15-19(7-9-22(23)32)25-24(26(33)35-4)20(28-27(34)29-25)16-30-10-12-31(13-11-30)21-8-6-17(2)14-18(21)3/h6-9,14-15,25,32H,5,10-13,16H2,1-4H3,(H2,28,29,34)/t25-/m0/s1
InChIKeyUOZBGRJKNVYTPJ-VWLOTQADSA-N
XLogP3.01
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183808
methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366272
methyl 4-(4-ethoxyphenyl)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921002
methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921015
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
methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202017
ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920801
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184167
ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201953
methyl 6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 50925682
methyl 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858383
methyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858380

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95183798) is methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccc(C)cc4C)CC3)=C2C(=O)OC)ccc1O.
What is the InChIKey of methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UOZBGRJKNVYTPJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-5-36-23-15-19(7-9-22(23)32)25-24(26(33)35-4)20(28-27(34)29-25)16-30-10-12-31(13-11-30)21-8-6-17(2)14-18(21)3/h6-9,14-15,25,32H,5,10-13,16H2,1-4H3,(H2,28,29,34)/t25-/m0/s1.
What are the key properties of methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95183798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).