methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H31N3O3S — CID 46172261

IUPACmethyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CCCCC3)N2C1c1ccc(C)cc1C
InChIInChI=1S/C25H31N3O3S/c1-15-10-11-20(16(2)12-15)23-22(24(30)31-4)17(3)26-25-28(23)19(14-32-25)13-21(29)27-18-8-6-5-7-9-18/h10-12,14,18,23H,5-9,13H2,1-4H3,(H,27,29)
InChIKeyNVXTWUSYYOPTAN-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.89
Rot. Bonds5

About methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46172261) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46172261
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Namemethyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CCCCC3)N2C1c1ccc(C)cc1C
InChIInChI=1S/C25H31N3O3S/c1-15-10-11-20(16(2)12-15)23-22(24(30)31-4)17(3)26-25-28(23)19(14-32-25)13-21(29)27-18-8-6-5-7-9-18/h10-12,14,18,23H,5-9,13H2,1-4H3,(H,27,29)
InChIKeyNVXTWUSYYOPTAN-UHFFFAOYSA-N
XLogP4.89
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112137
methyl 5-(2,4-dimethylphenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882655
methyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882654
methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205753
methyl (5R)-5-(2,4-dimethylphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98424973
2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98155055
methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98389483
methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356697
methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112020
methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98293718
2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830670
ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46145412

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46172261) is methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CCCCC3)N2C1c1ccc(C)cc1C.
What is the InChIKey of methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NVXTWUSYYOPTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-15-10-11-20(16(2)12-15)23-22(24(30)31-4)17(3)26-25-28(23)19(14-32-25)13-21(29)27-18-8-6-5-7-9-18/h10-12,14,18,23H,5-9,13H2,1-4H3,(H,27,29).
What are the key properties of methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 453.61 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46172261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).