2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine

C21H26N6OS — CID 58974694

IUPAC2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine
SMILESCc1cc(C)cc(Nc2nccc(-c3ncc(NCCN4CCOCC4)s3)n2)c1
InChIInChI=1S/C21H26N6OS/c1-15-11-16(2)13-17(12-15)25-21-23-4-3-18(26-21)20-24-14-19(29-20)22-5-6-27-7-9-28-10-8-27/h3-4,11-14,22H,5-10H2,1-2H3,(H,23,25,26)
InChIKeyWBHFSDRWSHDNBF-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.70
Rot. Bonds7

About 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine (PubChem CID 58974694) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine.

Molecular Properties

Compound Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine
PubChem CID58974694
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine
SMILESCc1cc(C)cc(Nc2nccc(-c3ncc(NCCN4CCOCC4)s3)n2)c1
InChIInChI=1S/C21H26N6OS/c1-15-11-16(2)13-17(12-15)25-21-23-4-3-18(26-21)20-24-14-19(29-20)22-5-6-27-7-9-28-10-8-27/h3-4,11-14,22H,5-10H2,1-2H3,(H,23,25,26)
InChIKeyWBHFSDRWSHDNBF-UHFFFAOYSA-N
XLogP3.70
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine?
The IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine (CID 58974694) is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine.
What is the SMILES notation for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine?
The canonical SMILES for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine is Cc1cc(C)cc(Nc2nccc(-c3ncc(NCCN4CCOCC4)s3)n2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine?
The InChIKey is WBHFSDRWSHDNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-15-11-16(2)13-17(12-15)25-21-23-4-3-18(26-21)20-24-14-19(29-20)22-5-6-27-7-9-28-10-8-27/h3-4,11-14,22H,5-10H2,1-2H3,(H,23,25,26).
What are the key properties of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine?
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine has a molecular weight of 410.55 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine is sourced from PubChem (CID 58974694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).