6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine

C23H19N5S — CID 70979400

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine
SMILESCc1nc(NCc2cccc(-n3cccc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C23H19N5S/c1-16-26-21(18-7-8-20-22(12-18)29-15-25-20)13-23(27-16)24-14-17-5-4-6-19(11-17)28-9-2-3-10-28/h2-13,15H,14H2,1H3,(H,24,26,27)
InChIKeyBNRPCZIQXCWYGF-UHFFFAOYSA-N
MW397.51 g/mol
LogP5.46
Rot. Bonds5

About 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine (PubChem CID 70979400) has the molecular formula C23H19N5S and a molecular weight of 397.51 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine
PubChem CID70979400
Molecular FormulaC23H19N5S
Molecular Weight397.51 g/mol
Exact Mass397.14
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine
SMILESCc1nc(NCc2cccc(-n3cccc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C23H19N5S/c1-16-26-21(18-7-8-20-22(12-18)29-15-25-20)13-23(27-16)24-14-17-5-4-6-19(11-17)28-9-2-3-10-28/h2-13,15H,14H2,1H3,(H,24,26,27)
InChIKeyBNRPCZIQXCWYGF-UHFFFAOYSA-N
XLogP5.46
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine (CID 70979400) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine is Cc1nc(NCc2cccc(-n3cccc3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine?
The InChIKey is BNRPCZIQXCWYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5S/c1-16-26-21(18-7-8-20-22(12-18)29-15-25-20)13-23(27-16)24-14-17-5-4-6-19(11-17)28-9-2-3-10-28/h2-13,15H,14H2,1H3,(H,24,26,27).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine has a molecular weight of 397.51 g/mol, XLogP of 5.46, 5 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)-2-methyl-N-[(3-pyrrol-1-ylphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 70979400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).