ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C26H31N3O5S — CID 126343964

IUPACethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)Nc2c(C)cccc2C)=N[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C26H31N3O5S/c1-7-34-25(31)22-17(4)27-26(29-24(22)19-12-11-18(32-5)13-20(19)33-6)35-14-21(30)28-23-15(2)9-8-10-16(23)3/h8-13,24H,7,14H2,1-6H3,(H,27,29)(H,28,30)/t24-/m1/s1
InChIKeyWZBJNVBNUWNQRP-XMMPIXPASA-N
MW497.62 g/mol
LogP4.53
Rot. Bonds8

About ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 126343964) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID126343964
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Nameethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)Nc2c(C)cccc2C)=N[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C26H31N3O5S/c1-7-34-25(31)22-17(4)27-26(29-24(22)19-12-11-18(32-5)13-20(19)33-6)35-14-21(30)28-23-15(2)9-8-10-16(23)3/h8-13,24H,7,14H2,1-6H3,(H,27,29)(H,28,30)/t24-/m1/s1
InChIKeyWZBJNVBNUWNQRP-XMMPIXPASA-N
XLogP4.53
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (4R)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531653
ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531650
ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 171906033
ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531611
ethyl (4S)-6-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 126343024
(4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 126344013
2-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)acetamide
CID 26438685
ethyl 4-(2,3-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 4648481
ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181
ethyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 675136
ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 2308009
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 (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 126343964) is ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCC(=O)Nc2c(C)cccc2C)=N[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is WZBJNVBNUWNQRP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-7-34-25(31)22-17(4)27-26(29-24(22)19-12-11-18(32-5)13-20(19)33-6)35-14-21(30)28-23-15(2)9-8-10-16(23)3/h8-13,24H,7,14H2,1-6H3,(H,27,29)(H,28,30)/t24-/m1/s1.
What are the key properties of ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 126343964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).