ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate

C29H30N2O3S — CID 11190962

IUPACethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(SCc2ccccc2)=NC1c1ccc(OC)cc1
InChIInChI=1S/C29H30N2O3S/c1-4-34-28(32)26-21(2)31(19-22-11-7-5-8-12-22)29(35-20-23-13-9-6-10-14-23)30-27(26)24-15-17-25(33-3)18-16-24/h5-18,27H,4,19-20H2,1-3H3
InChIKeyKIVJZMQWRLAQRG-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.38
Rot. Bonds8

About ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate

ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate (PubChem CID 11190962) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate
PubChem CID11190962
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Nameethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(SCc2ccccc2)=NC1c1ccc(OC)cc1
InChIInChI=1S/C29H30N2O3S/c1-4-34-28(32)26-21(2)31(19-22-11-7-5-8-12-22)29(35-20-23-13-9-6-10-14-23)30-27(26)24-15-17-25(33-3)18-16-24/h5-18,27H,4,19-20H2,1-3H3
InChIKeyKIVJZMQWRLAQRG-UHFFFAOYSA-N
XLogP6.38
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809
ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate
CID 132500030
ethyl 2-benzylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827370
ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930743
ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 6934700
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 146160814
ethyl 3-benzylsulfanyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2820229
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
ethyl 2-butylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 11772871

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate (CID 11190962) is ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(SCc2ccccc2)=NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate?
The InChIKey is KIVJZMQWRLAQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-4-34-28(32)26-21(2)31(19-22-11-7-5-8-12-22)29(35-20-23-13-9-6-10-14-23)30-27(26)24-15-17-25(33-3)18-16-24/h5-18,27H,4,19-20H2,1-3H3.
What are the key properties of ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate?
ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate has a molecular weight of 486.64 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11190962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).