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

C25H31N3O3S — CID 42830745

IUPACtert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C)cc2)N2C(CC(=O)NCC3CC3)=CSC2=N1
InChIInChI=1S/C25H31N3O3S/c1-15-6-10-18(11-7-15)22-21(23(30)31-25(3,4)5)16(2)27-24-28(22)19(14-32-24)12-20(29)26-13-17-8-9-17/h6-7,10-11,14,17,22H,8-9,12-13H2,1-5H3,(H,26,29)
InChIKeyVUERDLQIPQRMED-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.83
Rot. Bonds6

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

tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830745) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42830745
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Nametert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C)cc2)N2C(CC(=O)NCC3CC3)=CSC2=N1
InChIInChI=1S/C25H31N3O3S/c1-15-6-10-18(11-7-15)22-21(23(30)31-25(3,4)5)16(2)27-24-28(22)19(14-32-24)12-20(29)26-13-17-8-9-17/h6-7,10-11,14,17,22H,8-9,12-13H2,1-5H3,(H,26,29)
InChIKeyVUERDLQIPQRMED-UHFFFAOYSA-N
XLogP4.83
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830055
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
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
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
tert-butyl (5S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154055
(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
(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
tert-butyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154029
tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830721
tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830745) is tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccc(C)cc2)N2C(CC(=O)NCC3CC3)=CSC2=N1.
What is the InChIKey of tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is VUERDLQIPQRMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-15-6-10-18(11-7-15)22-21(23(30)31-25(3,4)5)16(2)27-24-28(22)19(14-32-24)12-20(29)26-13-17-8-9-17/h6-7,10-11,14,17,22H,8-9,12-13H2,1-5H3,(H,26,29).
What are the key properties of tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 453.61 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).