ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C30H31ClN4O3 — CID 29160009

IUPACethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=N[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C30H31ClN4O3/c1-2-38-29(37)25-26(23-14-9-15-24(31)20-23)32-30(33-28(25)36)35-18-16-34(17-19-35)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,20,25-27H,2,16-19H2,1H3,(H,32,33,36)/t25-,26+/m0/s1
InChIKeyFFAVEONRTMZKMS-IZZNHLLZSA-N
MW531.06 g/mol
LogP4.45
Rot. Bonds6

About ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29160009) has the molecular formula C30H31ClN4O3 and a molecular weight of 531.06 g/mol. Its IUPAC name is ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29160009
Molecular FormulaC30H31ClN4O3
Molecular Weight531.06 g/mol
Exact Mass530.21
IUPAC Nameethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=N[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C30H31ClN4O3/c1-2-38-29(37)25-26(23-14-9-15-24(31)20-23)32-30(33-28(25)36)35-18-16-34(17-19-35)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,20,25-27H,2,16-19H2,1H3,(H,32,33,36)/t25-,26+/m0/s1
InChIKeyFFAVEONRTMZKMS-IZZNHLLZSA-N
XLogP4.45
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.06
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160040
ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29159994
ethyl (4R,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110393
ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036448
ethyl (4R,5R)-4-(3-chlorophenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455900
ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 98292918
ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29102993
ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17229278
ethyl (4S,5R)-2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 7354462
ethyl (4S,5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41457172
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-(4-chlorophenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110620

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 29160009) is ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=N[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FFAVEONRTMZKMS-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H31ClN4O3/c1-2-38-29(37)25-26(23-14-9-15-24(31)20-23)32-30(33-28(25)36)35-18-16-34(17-19-35)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,20,25-27H,2,16-19H2,1H3,(H,32,33,36)/t25-,26+/m0/s1.
What are the key properties of ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 531.06 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29160009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).