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

C27H26N6S — CID 70977110

IUPAC6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccc(N(C)C)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C27H26N6S/c1-17(19-6-5-7-20(12-19)22-9-11-27(28-15-22)33(3)4)30-26-14-24(31-18(2)32-26)21-8-10-23-25(13-21)34-16-29-23/h5-17H,1-4H3,(H,30,31,32)
InChIKeyXDQRVZBPYMUMRI-UHFFFAOYSA-N
MW466.61 g/mol
LogP6.36
Rot. Bonds6

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

6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70977110) has the molecular formula C27H26N6S and a molecular weight of 466.61 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID70977110
Molecular FormulaC27H26N6S
Molecular Weight466.61 g/mol
Exact Mass466.19
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccc(N(C)C)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C27H26N6S/c1-17(19-6-5-7-20(12-19)22-9-11-27(28-15-22)33(3)4)30-26-14-24(31-18(2)32-26)21-8-10-23-25(13-21)34-16-29-23/h5-17H,1-4H3,(H,30,31,32)
InChIKeyXDQRVZBPYMUMRI-UHFFFAOYSA-N
XLogP6.36
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 56.36
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-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 70977110) is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3ccc(N(C)C)nc3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is XDQRVZBPYMUMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6S/c1-17(19-6-5-7-20(12-19)22-9-11-27(28-15-22)33(3)4)30-26-14-24(31-18(2)32-26)21-8-10-23-25(13-21)34-16-29-23/h5-17H,1-4H3,(H,30,31,32).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 466.61 g/mol, XLogP of 6.36, 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-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70977110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).