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

C19H16ClN5S — CID 89156181

IUPAC6-(1,3-benzothiazol-6-yl)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2ccnc(Cl)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C19H16ClN5S/c1-11(13-5-6-21-18(20)8-13)23-19-9-16(24-12(2)25-19)14-3-4-15-17(7-14)26-10-22-15/h3-11H,1-2H3,(H,23,24,25)
InChIKeyNDIFAZZESDAZAZ-UHFFFAOYSA-N
MW381.89 g/mol
LogP5.28
Rot. Bonds4

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

6-(1,3-benzothiazol-6-yl)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine (PubChem CID 89156181) has the molecular formula C19H16ClN5S and a molecular weight of 381.89 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine
PubChem CID89156181
Molecular FormulaC19H16ClN5S
Molecular Weight381.89 g/mol
Exact Mass381.08
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2ccnc(Cl)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C19H16ClN5S/c1-11(13-5-6-21-18(20)8-13)23-19-9-16(24-12(2)25-19)14-3-4-15-17(7-14)26-10-22-15/h3-11H,1-2H3,(H,23,24,25)
InChIKeyNDIFAZZESDAZAZ-UHFFFAOYSA-N
XLogP5.28
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.89
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine (CID 89156181) is 6-(1,3-benzothiazol-6-yl)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NC(C)c2ccnc(Cl)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is NDIFAZZESDAZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5S/c1-11(13-5-6-21-18(20)8-13)23-19-9-16(24-12(2)25-19)14-3-4-15-17(7-14)26-10-22-15/h3-11H,1-2H3,(H,23,24,25).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 381.89 g/mol, XLogP of 5.28, 4 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)-N-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 89156181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).