tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H31N3O4S — CID 42830055

IUPACtert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(CC(=O)NCC4CC4)N32)cc1
InChIInChI=1S/C25H31N3O4S/c1-15-21(23(30)32-25(2,3)4)22(17-8-10-19(31-5)11-9-17)28-18(14-33-24(28)27-15)12-20(29)26-13-16-6-7-16/h8-11,14,16,22H,6-7,12-13H2,1-5H3,(H,26,29)
InChIKeyYDJGWFYXQLZHGC-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.53
Rot. Bonds7

About tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830055) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42830055
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Nametert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(CC(=O)NCC4CC4)N32)cc1
InChIInChI=1S/C25H31N3O4S/c1-15-21(23(30)32-25(2,3)4)22(17-8-10-19(31-5)11-9-17)28-18(14-33-24(28)27-15)12-20(29)26-13-16-6-7-16/h8-11,14,16,22H,6-7,12-13H2,1-5H3,(H,26,29)
InChIKeyYDJGWFYXQLZHGC-UHFFFAOYSA-N
XLogP4.53
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830745
tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357066
methyl (5S)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-ethyl-5-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98155088
tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830738
ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356756
tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830739
tert-butyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830735
(5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-fluorophenyl)-N,7-dimethyl-N-propan-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98439866
methyl (5R)-5-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98343438
tert-butyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357199
(5S)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-N,N-diethyl-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98357060
(5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-N,N-diethyl-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98357052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830055) is tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(C2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(CC(=O)NCC4CC4)N32)cc1.
What is the InChIKey of tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is YDJGWFYXQLZHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-15-21(23(30)32-25(2,3)4)22(17-8-10-19(31-5)11-9-17)28-18(14-33-24(28)27-15)12-20(29)26-13-16-6-7-16/h8-11,14,16,22H,6-7,12-13H2,1-5H3,(H,26,29).
What are the key properties of tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 469.61 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).