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

C26H23N5S — CID 70977756

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1cc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)ccn1
InChIInChI=1S/C26H23N5S/c1-16-11-21(9-10-27-16)20-6-4-5-19(12-20)17(2)29-26-14-24(30-18(3)31-26)22-7-8-23-25(13-22)32-15-28-23/h4-15,17H,1-3H3,(H,29,30,31)
InChIKeyIAMYAPOSZHLYDV-UHFFFAOYSA-N
MW437.57 g/mol
LogP6.61
Rot. Bonds5

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977756) has the molecular formula C26H23N5S and a molecular weight of 437.57 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977756
Molecular FormulaC26H23N5S
Molecular Weight437.57 g/mol
Exact Mass437.17
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1cc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)ccn1
InChIInChI=1S/C26H23N5S/c1-16-11-21(9-10-27-16)20-6-4-5-19(12-20)17(2)29-26-14-24(30-18(3)31-26)22-7-8-23-25(13-22)32-15-28-23/h4-15,17H,1-3H3,(H,29,30,31)
InChIKeyIAMYAPOSZHLYDV-UHFFFAOYSA-N
XLogP6.61
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine (CID 70977756) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine is Cc1cc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)ccn1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is IAMYAPOSZHLYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5S/c1-16-11-21(9-10-27-16)20-6-4-5-19(12-20)17(2)29-26-14-24(30-18(3)31-26)22-7-8-23-25(13-22)32-15-28-23/h4-15,17H,1-3H3,(H,29,30,31).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 437.57 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).