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

C26H23N5OS — CID 70977824

IUPAC6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCOc1ccc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1
InChIInChI=1S/C26H23N5OS/c1-16(18-5-4-6-19(11-18)21-8-10-26(32-3)27-14-21)29-25-13-23(30-17(2)31-25)20-7-9-22-24(12-20)33-15-28-22/h4-16H,1-3H3,(H,29,30,31)
InChIKeyRKQMNIYFAFPEMO-UHFFFAOYSA-N
MW453.57 g/mol
LogP6.31
Rot. Bonds6

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

6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70977824) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID70977824
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCOc1ccc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1
InChIInChI=1S/C26H23N5OS/c1-16(18-5-4-6-19(11-18)21-8-10-26(32-3)27-14-21)29-25-13-23(30-17(2)31-25)20-7-9-22-24(12-20)33-15-28-22/h4-16H,1-3H3,(H,29,30,31)
InChIKeyRKQMNIYFAFPEMO-UHFFFAOYSA-N
XLogP6.31
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.31
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-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 70977824) is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is COc1ccc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is RKQMNIYFAFPEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-16(18-5-4-6-19(11-18)21-8-10-26(32-3)27-14-21)29-25-13-23(30-17(2)31-25)20-7-9-22-24(12-20)33-15-28-22/h4-16H,1-3H3,(H,29,30,31).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 453.57 g/mol, XLogP of 6.31, 6 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-[3-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70977824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).