5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine

C22H21N5OS — CID 25266166

IUPAC5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1cccc(Nc2nccc(-c3sc(N(C)C)nc3-c3ccccc3)n2)c1
InChIInChI=1S/C22H21N5OS/c1-27(2)22-26-19(15-8-5-4-6-9-15)20(29-22)18-12-13-23-21(25-18)24-16-10-7-11-17(14-16)28-3/h4-14H,1-3H3,(H,23,24,25)
InChIKeyCMLRFSADDBMJLI-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.09
Rot. Bonds6

About 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine

5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine (PubChem CID 25266166) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine
PubChem CID25266166
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1cccc(Nc2nccc(-c3sc(N(C)C)nc3-c3ccccc3)n2)c1
InChIInChI=1S/C22H21N5OS/c1-27(2)22-26-19(15-8-5-4-6-9-15)20(29-22)18-12-13-23-21(25-18)24-16-10-7-11-17(14-16)28-3/h4-14H,1-3H3,(H,23,24,25)
InChIKeyCMLRFSADDBMJLI-UHFFFAOYSA-N
XLogP5.09
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine (CID 25266166) is 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine is COc1cccc(Nc2nccc(-c3sc(N(C)C)nc3-c3ccccc3)n2)c1.
What is the InChIKey of 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is CMLRFSADDBMJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-27(2)22-26-19(15-8-5-4-6-9-15)20(29-22)18-12-13-23-21(25-18)24-16-10-7-11-17(14-16)28-3/h4-14H,1-3H3,(H,23,24,25).
What are the key properties of 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine?
5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 403.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 25266166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).