ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate

C27H27N3O2S — CID 139069895

IUPACethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N[C@@H](c2ccccc2)N(C(=S)Nc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H27N3O2S/c1-3-32-26(31)23-19(2)28-25(21-15-9-5-10-16-21)30(24(23)20-13-7-4-8-14-20)27(33)29-22-17-11-6-12-18-22/h4-18,24-25,28H,3H2,1-2H3,(H,29,33)/t24-,25+/m0/s1
InChIKeyIGLOIBFZNMAXCA-LOSJGSFVSA-N
MW457.60 g/mol
LogP5.57
Rot. Bonds5

About ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 139069895) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID139069895
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Nameethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N[C@@H](c2ccccc2)N(C(=S)Nc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H27N3O2S/c1-3-32-26(31)23-19(2)28-25(21-15-9-5-10-16-21)30(24(23)20-13-7-4-8-14-20)27(33)29-22-17-11-6-12-18-22/h4-18,24-25,28H,3H2,1-2H3,(H,29,33)/t24-,25+/m0/s1
InChIKeyIGLOIBFZNMAXCA-LOSJGSFVSA-N
XLogP5.57
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate (CID 139069895) is ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N[C@@H](c2ccccc2)N(C(=S)Nc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IGLOIBFZNMAXCA-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-3-32-26(31)23-19(2)28-25(21-15-9-5-10-16-21)30(24(23)20-13-7-4-8-14-20)27(33)29-22-17-11-6-12-18-22/h4-18,24-25,28H,3H2,1-2H3,(H,29,33)/t24-,25+/m0/s1.
What are the key properties of ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 457.60 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 139069895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).