ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate

C27H34N2O5S — CID 126344019

IUPACethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2c(C)cc(C)cc2C)=N[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H34N2O5S/c1-9-34-26(30)23-18(5)28-27(35-14-20-16(3)10-15(2)11-17(20)4)29-24(23)19-12-21(31-6)25(33-8)22(13-19)32-7/h10-13,24H,9,14H2,1-8H3,(H,28,29)/t24-/m1/s1
InChIKeyYRTZZNPSPCTBFV-XMMPIXPASA-N
MW498.65 g/mol
LogP5.41
Rot. Bonds8

About ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 126344019) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID126344019
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Nameethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2c(C)cc(C)cc2C)=N[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H34N2O5S/c1-9-34-26(30)23-18(5)28-27(35-14-20-16(3)10-15(2)11-17(20)4)29-24(23)19-12-21(31-6)25(33-8)22(13-19)32-7/h10-13,24H,9,14H2,1-8H3,(H,28,29)/t24-/m1/s1
InChIKeyYRTZZNPSPCTBFV-XMMPIXPASA-N
XLogP5.41
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-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

ethyl (4S)-6-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 126343024
ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181
4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 124531678
ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 1036963
ethyl 2-butylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 11772871
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 98004928
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
ethyl (4R)-2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342786
ethyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4886385
ethyl (4S)-2-[(4-cyanophenyl)methylsulfanyl]-4-(2-methoxynaphthalen-1-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 51434032
ethyl (4R)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531653

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate (CID 126344019) is ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCc2c(C)cc(C)cc2C)=N[C@@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is YRTZZNPSPCTBFV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-9-34-26(30)23-18(5)28-27(35-14-20-16(3)10-15(2)11-17(20)4)29-24(23)19-12-21(31-6)25(33-8)22(13-19)32-7/h10-13,24H,9,14H2,1-8H3,(H,28,29)/t24-/m1/s1.
What are the key properties of ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 498.65 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 126344019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).