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

C26H32N4O6 — CID 27825477

IUPACethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ccccc3OC)CC2)=N[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H32N4O6/c1-5-36-25(32)22-23(17-10-11-20(34-3)21(16-17)35-4)27-26(28-24(22)31)30-14-12-29(13-15-30)18-8-6-7-9-19(18)33-2/h6-11,16,22-23H,5,12-15H2,1-4H3,(H,27,28,31)/t22-,23-/m1/s1
InChIKeyCBEQSWYDIKCIBV-DHIUTWEWSA-N
MW496.56 g/mol
LogP2.24
Rot. Bonds7

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

ethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27825477) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is ethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27825477
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Nameethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ccccc3OC)CC2)=N[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H32N4O6/c1-5-36-25(32)22-23(17-10-11-20(34-3)21(16-17)35-4)27-26(28-24(22)31)30-14-12-29(13-15-30)18-8-6-7-9-19(18)33-2/h6-11,16,22-23H,5,12-15H2,1-4H3,(H,27,28,31)/t22-,23-/m1/s1
InChIKeyCBEQSWYDIKCIBV-DHIUTWEWSA-N
XLogP2.24
TPSA101.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R,5S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110360
ethyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17324446
ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455887
ethyl (4S,5S)-4-(2-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27748500
ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110579
ethyl (4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110492
ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27863764
ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455884
ethyl (4R,5R)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455883
ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41111274
ethyl (4S,5S)-4-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110465
ethyl (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41008625

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 27825477) is ethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ccccc3OC)CC2)=N[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CBEQSWYDIKCIBV-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-5-36-25(32)22-23(17-10-11-20(34-3)21(16-17)35-4)27-26(28-24(22)31)30-14-12-29(13-15-30)18-8-6-7-9-19(18)33-2/h6-11,16,22-23H,5,12-15H2,1-4H3,(H,27,28,31)/t22-,23-/m1/s1.
What are the key properties of ethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-4-(3,4-dimethoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27825477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).