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

C20H19N5OS — CID 123919848

IUPAC6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCOc1cc(C(C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)ccn1
InChIInChI=1S/C20H19N5OS/c1-12(14-6-7-21-20(9-14)26-3)23-19-10-17(24-13(2)25-19)15-4-5-16-18(8-15)27-11-22-16/h4-12H,1-3H3,(H,23,24,25)
InChIKeyKILVVGHEWRHTMH-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.64
Rot. Bonds5

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

6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine (PubChem CID 123919848) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine
PubChem CID123919848
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCOc1cc(C(C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)ccn1
InChIInChI=1S/C20H19N5OS/c1-12(14-6-7-21-20(9-14)26-3)23-19-10-17(24-13(2)25-19)15-4-5-16-18(8-15)27-11-22-16/h4-12H,1-3H3,(H,23,24,25)
InChIKeyKILVVGHEWRHTMH-UHFFFAOYSA-N
XLogP4.64
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine (CID 123919848) is 6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine is COc1cc(C(C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)ccn1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is KILVVGHEWRHTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-12(14-6-7-21-20(9-14)26-3)23-19-10-17(24-13(2)25-19)15-4-5-16-18(8-15)27-11-22-16/h4-12H,1-3H3,(H,23,24,25).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 377.47 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[1-(2-methoxy-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 123919848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).