benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H30N4O3S — CID 42828902

IUPACbenzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)N2C(CC(=O)NCCN(C)C)=CSC2=N1
InChIInChI=1S/C27H30N4O3S/c1-19-24(26(33)34-17-20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)31-22(18-35-27(31)29-19)16-23(32)28-14-15-30(2)3/h4-13,18,25H,14-17H2,1-3H3,(H,28,32)
InChIKeyCSVNIXPGBWRPGE-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.07
Rot. Bonds9

About benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828902) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42828902
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Namebenzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)N2C(CC(=O)NCCN(C)C)=CSC2=N1
InChIInChI=1S/C27H30N4O3S/c1-19-24(26(33)34-17-20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)31-22(18-35-27(31)29-19)16-23(32)28-14-15-30(2)3/h4-13,18,25H,14-17H2,1-3H3,(H,28,32)
InChIKeyCSVNIXPGBWRPGE-UHFFFAOYSA-N
XLogP4.07
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 5-(3-chlorophenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830020
benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828896
benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357803
benzyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153311
benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828872
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-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154659
benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828921
benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357817
benzyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357818
ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98440290
benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831153

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828902) is benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)N2C(CC(=O)NCCN(C)C)=CSC2=N1.
What is the InChIKey of benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CSVNIXPGBWRPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-19-24(26(33)34-17-20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)31-22(18-35-27(31)29-19)16-23(32)28-14-15-30(2)3/h4-13,18,25H,14-17H2,1-3H3,(H,28,32).
What are the key properties of benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).