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

C25H30N4O4 — CID 29159886

IUPACethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3cccc(OC)c3)CC2)=N[C@@H]1c1cccc(C)c1
InChIInChI=1S/C25H30N4O4/c1-4-33-24(31)21-22(18-8-5-7-17(2)15-18)26-25(27-23(21)30)29-13-11-28(12-14-29)19-9-6-10-20(16-19)32-3/h5-10,15-16,21-22H,4,11-14H2,1-3H3,(H,26,27,30)/t21-,22+/m0/s1
InChIKeyQOHXVTJRSRTMHP-FCHUYYIVSA-N
MW450.54 g/mol
LogP2.53
Rot. Bonds5

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

ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29159886) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29159886
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Nameethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3cccc(OC)c3)CC2)=N[C@@H]1c1cccc(C)c1
InChIInChI=1S/C25H30N4O4/c1-4-33-24(31)21-22(18-8-5-7-17(2)15-18)26-25(27-23(21)30)29-13-11-28(12-14-29)19-9-6-10-20(16-19)32-3/h5-10,15-16,21-22H,4,11-14H2,1-3H3,(H,26,27,30)/t21-,22+/m0/s1
InChIKeyQOHXVTJRSRTMHP-FCHUYYIVSA-N
XLogP2.53
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.53
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,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40964537
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 2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036409
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 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17229278
ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 16653626
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 (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29102898
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 (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160040
ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17229277
ethyl 6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 16653616

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 29159886) is ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3cccc(OC)c3)CC2)=N[C@@H]1c1cccc(C)c1.
What is the InChIKey of ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QOHXVTJRSRTMHP-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-4-33-24(31)21-22(18-8-5-7-17(2)15-18)26-25(27-23(21)30)29-13-11-28(12-14-29)19-9-6-10-20(16-19)32-3/h5-10,15-16,21-22H,4,11-14H2,1-3H3,(H,26,27,30)/t21-,22+/m0/s1.
What are the key properties of ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29159886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).