methyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C17H16N4O3S — CID 11840887

IUPACmethyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1cccc(OC)c1
InChIInChI=1S/C17H16N4O3S/c1-9-13(16(22)24-3)14(10-5-4-6-11(7-10)23-2)21-15(19)12(8-18)25-17(21)20-9/h4-7,14H,19H2,1-3H3
InChIKeyZQVHNYQRPHHVCI-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.25
Rot. Bonds3

About methyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11840887) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is methyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID11840887
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Namemethyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1cccc(OC)c1
InChIInChI=1S/C17H16N4O3S/c1-9-13(16(22)24-3)14(10-5-4-6-11(7-10)23-2)21-15(19)12(8-18)25-17(21)20-9/h4-7,14H,19H2,1-3H3
InChIKeyZQVHNYQRPHHVCI-UHFFFAOYSA-N
XLogP2.25
TPSA100.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11840887) is methyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1cccc(OC)c1.
What is the InChIKey of methyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZQVHNYQRPHHVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-9-13(16(22)24-3)14(10-5-4-6-11(7-10)23-2)21-15(19)12(8-18)25-17(21)20-9/h4-7,14H,19H2,1-3H3.
What are the key properties of methyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 356.41 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11840887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).