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

C25H23N5S — CID 70979542

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cccn3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H23N5S/c1-16(18-6-4-7-20(12-18)23-8-5-11-30(23)3)27-25-14-22(28-17(2)29-25)19-9-10-21-24(13-19)31-15-26-21/h4-16H,1-3H3,(H,27,28,29)/t16-/m0/s1
InChIKeyHACCJHCFOIQEEB-INIZCTEOSA-N
MW425.56 g/mol
LogP6.24
Rot. Bonds5

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70979542) has the molecular formula C25H23N5S and a molecular weight of 425.56 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70979542
Molecular FormulaC25H23N5S
Molecular Weight425.56 g/mol
Exact Mass425.17
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cccn3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H23N5S/c1-16(18-6-4-7-20(12-18)23-8-5-11-30(23)3)27-25-14-22(28-17(2)29-25)19-9-10-21-24(13-19)31-15-26-21/h4-16H,1-3H3,(H,27,28,29)/t16-/m0/s1
InChIKeyHACCJHCFOIQEEB-INIZCTEOSA-N
XLogP6.24
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 56.24
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-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine (CID 70979542) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cccn3C)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is HACCJHCFOIQEEB-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23N5S/c1-16(18-6-4-7-20(12-18)23-8-5-11-30(23)3)27-25-14-22(28-17(2)29-25)19-9-10-21-24(13-19)31-15-26-21/h4-16H,1-3H3,(H,27,28,29)/t16-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 425.56 g/mol, XLogP of 6.24, 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-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70979542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).