6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine

C25H24N6S — CID 71464972

IUPAC6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCCn1cc(-c2cccc([C@H](C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1
InChIInChI=1S/C25H24N6S/c1-4-31-14-21(13-27-31)19-7-5-6-18(10-19)16(2)28-25-12-23(29-17(3)30-25)20-8-9-22-24(11-20)32-15-26-22/h5-16H,4H2,1-3H3,(H,28,29,30)/t16-/m0/s1
InChIKeyICSCQVBPXFCNMD-INIZCTEOSA-N
MW440.58 g/mol
LogP6.12
Rot. Bonds6

About 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 71464972) has the molecular formula C25H24N6S and a molecular weight of 440.58 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID71464972
Molecular FormulaC25H24N6S
Molecular Weight440.58 g/mol
Exact Mass440.18
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCCn1cc(-c2cccc([C@H](C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1
InChIInChI=1S/C25H24N6S/c1-4-31-14-21(13-27-31)19-7-5-6-18(10-19)16(2)28-25-12-23(29-17(3)30-25)20-8-9-22-24(11-20)32-15-26-22/h5-16H,4H2,1-3H3,(H,28,29,30)/t16-/m0/s1
InChIKeyICSCQVBPXFCNMD-INIZCTEOSA-N
XLogP6.12
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 71464972) is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine is CCn1cc(-c2cccc([C@H](C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is ICSCQVBPXFCNMD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24N6S/c1-4-31-14-21(13-27-31)19-7-5-6-18(10-19)16(2)28-25-12-23(29-17(3)30-25)20-8-9-22-24(11-20)32-15-26-22/h5-16H,4H2,1-3H3,(H,28,29,30)/t16-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 440.58 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 71464972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).