ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate

C24H28N2O3S2 — CID 86746709

IUPACethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCCc2ccc(OC)cc2)=NC1c1ccccc1SC
InChIInChI=1S/C24H28N2O3S2/c1-5-29-23(27)21-16(2)25-24(26-22(21)19-8-6-7-9-20(19)30-4)31-15-14-17-10-12-18(28-3)13-11-17/h6-13,22H,5,14-15H2,1-4H3,(H,25,26)
InChIKeyZAGZCCXKWCMGFM-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.23
Rot. Bonds8

About ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 86746709) has the molecular formula C24H28N2O3S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID86746709
Molecular FormulaC24H28N2O3S2
Molecular Weight456.63 g/mol
Exact Mass456.15
IUPAC Nameethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCCc2ccc(OC)cc2)=NC1c1ccccc1SC
InChIInChI=1S/C24H28N2O3S2/c1-5-29-23(27)21-16(2)25-24(26-22(21)19-8-6-7-9-20(19)30-4)31-15-14-17-10-12-18(28-3)13-11-17/h6-13,22H,5,14-15H2,1-4H3,(H,25,26)
InChIKeyZAGZCCXKWCMGFM-UHFFFAOYSA-N
XLogP5.23
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-butylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 11772871
methyl (4S)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 15758669
4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769554
ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 126001344
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531650
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126343964
ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 98004928
ethyl (4S)-2-[(4-cyanophenyl)methylsulfanyl]-4-(2-methoxynaphthalen-1-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 51434032
ethyl 4-(2,3-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 4648481
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 86746709) is ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCCc2ccc(OC)cc2)=NC1c1ccccc1SC.
What is the InChIKey of ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ZAGZCCXKWCMGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S2/c1-5-29-23(27)21-16(2)25-24(26-22(21)19-8-6-7-9-20(19)30-4)31-15-14-17-10-12-18(28-3)13-11-17/h6-13,22H,5,14-15H2,1-4H3,(H,25,26).
What are the key properties of ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 456.63 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 86746709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).