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

C18H22N4S — CID 127024364

IUPAC6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)C(C)(C)C)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C18H22N4S/c1-11(18(3,4)5)20-17-9-15(21-12(2)22-17)13-6-7-14-16(8-13)23-10-19-14/h6-11H,1-5H3,(H,20,21,22)/t11-/m0/s1
InChIKeyRCDNLLBAFSXAKI-NSHDSACASA-N
MW326.47 g/mol
LogP4.91
Rot. Bonds3

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

6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine (PubChem CID 127024364) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine
PubChem CID127024364
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)C(C)(C)C)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C18H22N4S/c1-11(18(3,4)5)20-17-9-15(21-12(2)22-17)13-6-7-14-16(8-13)23-10-19-14/h6-11H,1-5H3,(H,20,21,22)/t11-/m0/s1
InChIKeyRCDNLLBAFSXAKI-NSHDSACASA-N
XLogP4.91
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine with MolForge

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Related Compounds

2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol
CID 175860712
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
CID 127035732
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile
CID 70979611
N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine
CID 127035359
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 127036126
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide
CID 127024718
(E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide
CID 127024677
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70979535
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123977281
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 127035516
6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123963190
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977623

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine (CID 127024364) is 6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine is Cc1nc(N[C@@H](C)C(C)(C)C)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine?
The InChIKey is RCDNLLBAFSXAKI-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N4S/c1-11(18(3,4)5)20-17-9-15(21-12(2)22-17)13-6-7-14-16(8-13)23-10-19-14/h6-11H,1-5H3,(H,20,21,22)/t11-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine has a molecular weight of 326.47 g/mol, XLogP of 4.91, 3 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-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 127024364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).