6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine

C19H15FN4S — CID 123807749

IUPAC6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NCc2ccccc2F)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C19H15FN4S/c1-12-23-17(13-6-7-16-18(8-13)25-11-22-16)9-19(24-12)21-10-14-4-2-3-5-15(14)20/h2-9,11H,10H2,1H3,(H,21,23,24)
InChIKeyDMBJWPGWPZANLC-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.81
Rot. Bonds4

About 6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine (PubChem CID 123807749) has the molecular formula C19H15FN4S and a molecular weight of 350.42 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine
PubChem CID123807749
Molecular FormulaC19H15FN4S
Molecular Weight350.42 g/mol
Exact Mass350.10
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NCc2ccccc2F)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C19H15FN4S/c1-12-23-17(13-6-7-16-18(8-13)25-11-22-16)9-19(24-12)21-10-14-4-2-3-5-15(14)20/h2-9,11H,10H2,1H3,(H,21,23,24)
InChIKeyDMBJWPGWPZANLC-UHFFFAOYSA-N
XLogP4.81
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine (CID 123807749) is 6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine is Cc1nc(NCc2ccccc2F)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine?
The InChIKey is DMBJWPGWPZANLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4S/c1-12-23-17(13-6-7-16-18(8-13)25-11-22-16)9-19(24-12)21-10-14-4-2-3-5-15(14)20/h2-9,11H,10H2,1H3,(H,21,23,24).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine has a molecular weight of 350.42 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 123807749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).