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

C24H30N4O3S — CID 124769819

IUPACethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)[C@@H](C)C2)NC(=O)N[C@H]1c1cccs1
InChIInChI=1S/C24H30N4O3S/c1-4-31-23(29)21-19(25-24(30)26-22(21)20-9-6-12-32-20)15-27-10-11-28(17(3)14-27)18-8-5-7-16(2)13-18/h5-9,12-13,17,22H,4,10-11,14-15H2,1-3H3,(H2,25,26,30)/t17-,22-/m0/s1
InChIKeyDLVLFKNZPJXRQS-JTSKRJEESA-N
MW454.60 g/mol
LogP3.44
Rot. Bonds6

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

ethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 124769819) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is ethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID124769819
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Nameethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)[C@@H](C)C2)NC(=O)N[C@H]1c1cccs1
InChIInChI=1S/C24H30N4O3S/c1-4-31-23(29)21-19(25-24(30)26-22(21)20-9-6-12-32-20)15-27-10-11-28(17(3)14-27)18-8-5-7-16(2)13-18/h5-9,12-13,17,22H,4,10-11,14-15H2,1-3H3,(H2,25,26,30)/t17-,22-/m0/s1
InChIKeyDLVLFKNZPJXRQS-JTSKRJEESA-N
XLogP3.44
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 124769819) is ethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)[C@@H](C)C2)NC(=O)N[C@H]1c1cccs1.
What is the InChIKey of ethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DLVLFKNZPJXRQS-JTSKRJEESA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-4-31-23(29)21-19(25-24(30)26-22(21)20-9-6-12-32-20)15-27-10-11-28(17(3)14-27)18-8-5-7-16(2)13-18/h5-9,12-13,17,22H,4,10-11,14-15H2,1-3H3,(H2,25,26,30)/t17-,22-/m0/s1.
What are the key properties of ethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 454.60 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 124769819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).