N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide

C19H20N4OS — CID 155372437

IUPACN-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1ccc2c(c1)SC(NC(=O)c1ccn3c(C)cc(C)nc13)N2C
InChIInChI=1S/C19H20N4OS/c1-11-5-6-15-16(9-11)25-19(22(15)4)21-18(24)14-7-8-23-13(3)10-12(2)20-17(14)23/h5-10,19H,1-4H3,(H,21,24)
InChIKeyUAQMXMLUBMTASW-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.52
Rot. Bonds2

About N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide

N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 155372437) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID155372437
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC NameN-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1ccc2c(c1)SC(NC(=O)c1ccn3c(C)cc(C)nc13)N2C
InChIInChI=1S/C19H20N4OS/c1-11-5-6-15-16(9-11)25-19(22(15)4)21-18(24)14-7-8-23-13(3)10-12(2)20-17(14)23/h5-10,19H,1-4H3,(H,21,24)
InChIKeyUAQMXMLUBMTASW-UHFFFAOYSA-N
XLogP3.52
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 155372437) is N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is Cc1ccc2c(c1)SC(NC(=O)c1ccn3c(C)cc(C)nc13)N2C.
What is the InChIKey of N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is UAQMXMLUBMTASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-11-5-6-15-16(9-11)25-19(22(15)4)21-18(24)14-7-8-23-13(3)10-12(2)20-17(14)23/h5-10,19H,1-4H3,(H,21,24).
What are the key properties of N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 155372437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).