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

C27H31N5O2S — CID 70977358

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCCCN3CCOCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C27H31N5O2S/c1-19(21-5-3-6-23(15-21)34-12-4-9-32-10-13-33-14-11-32)29-27-17-25(30-20(2)31-27)22-7-8-24-26(16-22)35-18-28-24/h3,5-8,15-19H,4,9-14H2,1-2H3,(H,29,30,31)
InChIKeyBLJIGEGOYIEVTL-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.34
Rot. Bonds9

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977358) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977358
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCCCN3CCOCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C27H31N5O2S/c1-19(21-5-3-6-23(15-21)34-12-4-9-32-10-13-33-14-11-32)29-27-17-25(30-20(2)31-27)22-7-8-24-26(16-22)35-18-28-24/h3,5-8,15-19H,4,9-14H2,1-2H3,(H,29,30,31)
InChIKeyBLJIGEGOYIEVTL-UHFFFAOYSA-N
XLogP5.34
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine (CID 70977358) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCCCN3CCOCC3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is BLJIGEGOYIEVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-19(21-5-3-6-23(15-21)34-12-4-9-32-10-13-33-14-11-32)29-27-17-25(30-20(2)31-27)22-7-8-24-26(16-22)35-18-28-24/h3,5-8,15-19H,4,9-14H2,1-2H3,(H,29,30,31).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 489.65 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).