ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate

C30H32N2O4S — CID 126341898

IUPACethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(SC)=N[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C30H32N2O4S/c1-5-34-26-19-23(17-18-25(26)36-20-22-13-9-7-10-14-22)28-27(29(33)35-6-2)21(3)32(30(31-28)37-4)24-15-11-8-12-16-24/h7-19,28H,5-6,20H2,1-4H3/t28-/m1/s1
InChIKeyXQAWXVTXVIXUBM-MUUNZHRXSA-N
MW516.66 g/mol
LogP6.78
Rot. Bonds9

About ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate

ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate (PubChem CID 126341898) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 g/mol. Its IUPAC name is ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate
PubChem CID126341898
Molecular FormulaC30H32N2O4S
Molecular Weight516.66 g/mol
Exact Mass516.21
IUPAC Nameethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(SC)=N[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C30H32N2O4S/c1-5-34-26-19-23(17-18-25(26)36-20-22-13-9-7-10-14-22)28-27(29(33)35-6-2)21(3)32(30(31-28)37-4)24-15-11-8-12-16-24/h7-19,28H,5-6,20H2,1-4H3/t28-/m1/s1
InChIKeyXQAWXVTXVIXUBM-MUUNZHRXSA-N
XLogP6.78
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone
CID 3896831
ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126336660
ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 6934700
ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7121538
ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7121539
ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate
CID 3274986
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5336250
ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695285
ethyl (2E,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258088
methyl 3-benzyl-6-(3-ethoxy-4-phenylmethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 23825882
propyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4244285
ethyl (2Z,7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126338802

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate (CID 126341898) is ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)C(SC)=N[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1.
What is the InChIKey of ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is XQAWXVTXVIXUBM-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-5-34-26-19-23(17-18-25(26)36-20-22-13-9-7-10-14-22)28-27(29(33)35-6-2)21(3)32(30(31-28)37-4)24-15-11-8-12-16-24/h7-19,28H,5-6,20H2,1-4H3/t28-/m1/s1.
What are the key properties of ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 516.66 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 126341898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).