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

C25H29N5OS — CID 70978068

IUPAC6-(1,3-benzothiazol-6-yl)-N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCCCN(C)C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H29N5OS/c1-17(19-7-5-8-21(13-19)31-12-6-11-30(3)4)27-25-15-23(28-18(2)29-25)20-9-10-22-24(14-20)32-16-26-22/h5,7-10,13-17H,6,11-12H2,1-4H3,(H,27,28,29)
InChIKeyXODILMXNRRVGAF-UHFFFAOYSA-N
MW447.61 g/mol
LogP5.57
Rot. Bonds9

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

6-(1,3-benzothiazol-6-yl)-N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70978068) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID70978068
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCCCN(C)C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H29N5OS/c1-17(19-7-5-8-21(13-19)31-12-6-11-30(3)4)27-25-15-23(28-18(2)29-25)20-9-10-22-24(14-20)32-16-26-22/h5,7-10,13-17H,6,11-12H2,1-4H3,(H,27,28,29)
InChIKeyXODILMXNRRVGAF-UHFFFAOYSA-N
XLogP5.57
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 70978068) is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCCCN(C)C)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is XODILMXNRRVGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-17(19-7-5-8-21(13-19)31-12-6-11-30(3)4)27-25-15-23(28-18(2)29-25)20-9-10-22-24(14-20)32-16-26-22/h5,7-10,13-17H,6,11-12H2,1-4H3,(H,27,28,29).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 447.61 g/mol, XLogP of 5.57, 9 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-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70978068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).