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

C22H24N2O4S — CID 1258460

IUPACethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O4S/c1-4-28-21(25)19-18(13-29-17-11-5-14(2)6-12-17)23-22(26)24-20(19)15-7-9-16(27-3)10-8-15/h5-12,20H,4,13H2,1-3H3,(H2,23,24,26)/t20-/m0/s1
InChIKeyVTWHJWALLXQIEV-FQEVSTJZSA-N
MW412.51 g/mol
LogP3.97
Rot. Bonds7

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

ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1258460) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1258460
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Nameethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O4S/c1-4-28-21(25)19-18(13-29-17-11-5-14(2)6-12-17)23-22(26)24-20(19)15-7-9-16(27-3)10-8-15/h5-12,20H,4,13H2,1-3H3,(H2,23,24,26)/t20-/m0/s1
InChIKeyVTWHJWALLXQIEV-FQEVSTJZSA-N
XLogP3.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55463748
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915795
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
ethyl 4,6-bis(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2864538
ethyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920888
ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46822930
ethyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491810
ethyl (4S)-4-(4-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457691
ethyl 4-(4-methoxyphenyl)-6-[[1-(4-methoxyphenyl)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55552321
ethyl 4-(4-methoxyphenyl)-6-(2-methylbutanoyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55517547
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7321784
ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843242

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1258460) is ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VTWHJWALLXQIEV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-4-28-21(25)19-18(13-29-17-11-5-14(2)6-12-17)23-22(26)24-20(19)15-7-9-16(27-3)10-8-15/h5-12,20H,4,13H2,1-3H3,(H2,23,24,26)/t20-/m0/s1.
What are the key properties of ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1258460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).