propan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H40N4O6S — CID 98275395

IUPACpropan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN4CCOCC4)N32)ccc1OCc1ccccc1
InChIInChI=1S/C33H40N4O6S/c1-22(2)43-32(39)30-23(3)35-33-37(26(21-44-33)19-29(38)34-12-13-36-14-16-41-17-15-36)31(30)25-10-11-27(28(18-25)40-4)42-20-24-8-6-5-7-9-24/h5-11,18,21-22,31H,12-17,19-20H2,1-4H3,(H,34,38)/t31-/m1/s1
InChIKeyDNVPYZVKHACVED-WJOKGBTCSA-N
MW620.77 g/mol
LogP4.64
Rot. Bonds12

About propan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98275395) has the molecular formula C33H40N4O6S and a molecular weight of 620.77 g/mol. Its IUPAC name is propan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98275395
Molecular FormulaC33H40N4O6S
Molecular Weight620.77 g/mol
Exact Mass620.27
IUPAC Namepropan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN4CCOCC4)N32)ccc1OCc1ccccc1
InChIInChI=1S/C33H40N4O6S/c1-22(2)43-32(39)30-23(3)35-33-37(26(21-44-33)19-29(38)34-12-13-36-14-16-41-17-15-36)31(30)25-10-11-27(28(18-25)40-4)42-20-24-8-6-5-7-9-24/h5-11,18,21-22,31H,12-17,19-20H2,1-4H3,(H,34,38)/t31-/m1/s1
InChIKeyDNVPYZVKHACVED-WJOKGBTCSA-N
XLogP4.64
TPSA101.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.77
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

propan-2-yl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831746
propan-2-yl 5-(3-methoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42832887
propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98275396
propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98175194
propan-2-yl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98275448
benzyl 7-methyl-5-(4-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829984
benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98275486
propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46147246
benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830018
methyl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357272
methyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827926
propan-2-yl 5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831728

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98275395) is propan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN4CCOCC4)N32)ccc1OCc1ccccc1.
What is the InChIKey of propan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DNVPYZVKHACVED-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H40N4O6S/c1-22(2)43-32(39)30-23(3)35-33-37(26(21-44-33)19-29(38)34-12-13-36-14-16-41-17-15-36)31(30)25-10-11-27(28(18-25)40-4)42-20-24-8-6-5-7-9-24/h5-11,18,21-22,31H,12-17,19-20H2,1-4H3,(H,34,38)/t31-/m1/s1.
What are the key properties of propan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 620.77 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98275395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).