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

C24H31N3O3S — CID 42882654

IUPACmethyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCC(C)C)N2C1c1ccc(C)cc1C
InChIInChI=1S/C24H31N3O3S/c1-14(2)9-10-25-20(28)12-18-13-31-24-26-17(5)21(23(29)30-6)22(27(18)24)19-8-7-15(3)11-16(19)4/h7-8,11,13-14,22H,9-10,12H2,1-6H3,(H,25,28)
InChIKeyCEUAIYDYRLOVHR-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.60
Rot. Bonds7

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

methyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42882654) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is methyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42882654
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Namemethyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCC(C)C)N2C1c1ccc(C)cc1C
InChIInChI=1S/C24H31N3O3S/c1-14(2)9-10-25-20(28)12-18-13-31-24-26-17(5)21(23(29)30-6)22(27(18)24)19-8-7-15(3)11-16(19)4/h7-8,11,13-14,22H,9-10,12H2,1-6H3,(H,25,28)
InChIKeyCEUAIYDYRLOVHR-UHFFFAOYSA-N
XLogP4.60
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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 (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98361163
propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205681
propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205672
methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46172261
methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154707
ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98373026
prop-2-enyl (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98202761
methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98206406
methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827930
prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98373103
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 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 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) is methyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCC(C)C)N2C1c1ccc(C)cc1C.
What is the InChIKey of methyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CEUAIYDYRLOVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-14(2)9-10-25-20(28)12-18-13-31-24-26-17(5)21(23(29)30-6)22(27(18)24)19-8-7-15(3)11-16(19)4/h7-8,11,13-14,22H,9-10,12H2,1-6H3,(H,25,28).
What are the key properties of methyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 441.60 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42882654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).