ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate

C30H31N3O3S — CID 3274986

IUPACethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(SCC(=O)Nc2ccc(C)c(C)c2)=NC1c1ccccc1
InChIInChI=1S/C30H31N3O3S/c1-5-36-29(35)27-22(4)33(25-14-10-7-11-15-25)30(32-28(27)23-12-8-6-9-13-23)37-19-26(34)31-24-17-16-20(2)21(3)18-24/h6-18,28H,5,19H2,1-4H3,(H,31,34)
InChIKeyMSNCFZRLGKFWQF-UHFFFAOYSA-N
MW513.66 g/mol
LogP6.43
Rot. Bonds7

About ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate

ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate (PubChem CID 3274986) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate
PubChem CID3274986
Molecular FormulaC30H31N3O3S
Molecular Weight513.66 g/mol
Exact Mass513.21
IUPAC Nameethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(SCC(=O)Nc2ccc(C)c(C)c2)=NC1c1ccccc1
InChIInChI=1S/C30H31N3O3S/c1-5-36-29(35)27-22(4)33(25-14-10-7-11-15-25)30(32-28(27)23-12-8-6-9-13-23)37-19-26(34)31-24-17-16-20(2)21(3)18-24/h6-18,28H,5,19H2,1-4H3,(H,31,34)
InChIKeyMSNCFZRLGKFWQF-UHFFFAOYSA-N
XLogP6.43
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-4-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-1-phenyl-3,4-dihydropyridine-5-carboxylate
CID 29157978
ethyl (4R)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531653
ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 6934700
N-(3,4-dimethylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712476
N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109417
N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155917
N-(3,4-dimethylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23964945
ethyl 4-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate
CID 53109409
N-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 996620
ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190856
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
N-(3,4-dimethylphenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7755203

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate (CID 3274986) is ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)C(SCC(=O)Nc2ccc(C)c(C)c2)=NC1c1ccccc1.
What is the InChIKey of ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is MSNCFZRLGKFWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-5-36-29(35)27-22(4)33(25-14-10-7-11-15-25)30(32-28(27)23-12-8-6-9-13-23)37-19-26(34)31-24-17-16-20(2)21(3)18-24/h6-18,28H,5,19H2,1-4H3,(H,31,34).
What are the key properties of ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate?
ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3274986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).