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

C24H21N5S — CID 70978243

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccc[nH]3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H21N5S/c1-15(17-5-3-6-18(11-17)20-7-4-10-25-20)27-24-13-22(28-16(2)29-24)19-8-9-21-23(12-19)30-14-26-21/h3-15,25H,1-2H3,(H,27,28,29)
InChIKeyDZRHHZRQFMHMBH-UHFFFAOYSA-N
MW411.53 g/mol
LogP6.23
Rot. Bonds5

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70978243) has the molecular formula C24H21N5S and a molecular weight of 411.53 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70978243
Molecular FormulaC24H21N5S
Molecular Weight411.53 g/mol
Exact Mass411.15
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccc[nH]3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H21N5S/c1-15(17-5-3-6-18(11-17)20-7-4-10-25-20)27-24-13-22(28-16(2)29-24)19-8-9-21-23(12-19)30-14-26-21/h3-15,25H,1-2H3,(H,27,28,29)
InChIKeyDZRHHZRQFMHMBH-UHFFFAOYSA-N
XLogP6.23
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine (CID 70978243) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3ccc[nH]3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is DZRHHZRQFMHMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5S/c1-15(17-5-3-6-18(11-17)20-7-4-10-25-20)27-24-13-22(28-16(2)29-24)19-8-9-21-23(12-19)30-14-26-21/h3-15,25H,1-2H3,(H,27,28,29).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 411.53 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70978243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).