6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine

C20H17BrN4S — CID 123332688

IUPAC6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(Br)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C20H17BrN4S/c1-12(14-4-3-5-16(21)8-14)23-20-10-18(24-13(2)25-20)15-6-7-17-19(9-15)26-11-22-17/h3-12H,1-2H3,(H,23,24,25)
InChIKeyYYBSSSYEFUPXDY-UHFFFAOYSA-N
MW425.36 g/mol
LogP6.00
Rot. Bonds4

About 6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine (PubChem CID 123332688) has the molecular formula C20H17BrN4S and a molecular weight of 425.36 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine
PubChem CID123332688
Molecular FormulaC20H17BrN4S
Molecular Weight425.36 g/mol
Exact Mass424.04
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(Br)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C20H17BrN4S/c1-12(14-4-3-5-16(21)8-14)23-20-10-18(24-13(2)25-20)15-6-7-17-19(9-15)26-11-22-17/h3-12H,1-2H3,(H,23,24,25)
InChIKeyYYBSSSYEFUPXDY-UHFFFAOYSA-N
XLogP6.00
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine (CID 123332688) is 6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NC(C)c2cccc(Br)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is YYBSSSYEFUPXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4S/c1-12(14-4-3-5-16(21)8-14)23-20-10-18(24-13(2)25-20)15-6-7-17-19(9-15)26-11-22-17/h3-12H,1-2H3,(H,23,24,25).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 425.36 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[1-(3-bromophenyl)ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 123332688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).