ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C21H22FN3O3S — CID 98356775

IUPACethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1ccccc1F
InChIInChI=1S/C21H22FN3O3S/c1-3-28-20(27)18-12(2)23-21-25(19(18)15-6-4-5-7-16(15)22)14(11-29-21)10-17(26)24-13-8-9-13/h4-7,11,13,19H,3,8-10H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyGVTCTJNWOFIEGW-IBGZPJMESA-N
MW415.49 g/mol
LogP3.63
Rot. Bonds6

About ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98356775) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98356775
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Nameethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1ccccc1F
InChIInChI=1S/C21H22FN3O3S/c1-3-28-20(27)18-12(2)23-21-25(19(18)15-6-4-5-7-16(15)22)14(11-29-21)10-17(26)24-13-8-9-13/h4-7,11,13,19H,3,8-10H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyGVTCTJNWOFIEGW-IBGZPJMESA-N
XLogP3.63
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxyethyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98155055
methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-ethyl-5-(2-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98203717
ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356756
ethyl 5-(2-chlorophenyl)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827676
ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357523
ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205866
ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205867
ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827795
propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356417
2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153727
2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153729
ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112577

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98356775) is ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1ccccc1F.
What is the InChIKey of ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GVTCTJNWOFIEGW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-3-28-20(27)18-12(2)23-21-25(19(18)15-6-4-5-7-16(15)22)14(11-29-21)10-17(26)24-13-8-9-13/h4-7,11,13,19H,3,8-10H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98356775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).