ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

C24H28N4O4 — CID 27863764

IUPACethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ccccc3)CC2)=N[C@@H]1c1ccccc1OC
InChIInChI=1S/C24H28N4O4/c1-3-32-23(30)20-21(18-11-7-8-12-19(18)31-2)25-24(26-22(20)29)28-15-13-27(14-16-28)17-9-5-4-6-10-17/h4-12,20-21H,3,13-16H2,1-2H3,(H,25,26,29)/t20-,21-/m1/s1
InChIKeyNMQFHBLMVOAWQI-NHCUHLMSSA-N
MW436.51 g/mol
LogP2.22
Rot. Bonds5

About ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27863764) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27863764
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nameethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ccccc3)CC2)=N[C@@H]1c1ccccc1OC
InChIInChI=1S/C24H28N4O4/c1-3-32-23(30)20-21(18-11-7-8-12-19(18)31-2)25-24(26-22(20)29)28-15-13-27(14-16-28)17-9-5-4-6-10-17/h4-12,20-21H,3,13-16H2,1-2H3,(H,25,26,29)/t20-,21-/m1/s1
InChIKeyNMQFHBLMVOAWQI-NHCUHLMSSA-N
XLogP2.22
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R,5R)-4-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387262
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)-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)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387250
ethyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17324446
ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387238
ethyl (4R,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40964537
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 (4S,5S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40921415
ethyl (4R,5R)-4-(2,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40899763
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

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 27863764) is ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ccccc3)CC2)=N[C@@H]1c1ccccc1OC.
What is the InChIKey of ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NMQFHBLMVOAWQI-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-3-32-23(30)20-21(18-11-7-8-12-19(18)31-2)25-24(26-22(20)29)28-15-13-27(14-16-28)17-9-5-4-6-10-17/h4-12,20-21H,3,13-16H2,1-2H3,(H,25,26,29)/t20-,21-/m1/s1.
What are the key properties of ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27863764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).