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

C23H23N5OS — CID 54766071

IUPAC5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCOc1cccc(Nc2nccc(-c3sc(N(C)c4ccc(C)cc4)nc3C)n2)c1
InChIInChI=1S/C23H23N5OS/c1-15-8-10-18(11-9-15)28(3)23-25-16(2)21(30-23)20-12-13-24-22(27-20)26-17-6-5-7-19(14-17)29-4/h5-14H,1-4H3,(H,24,26,27)
InChIKeyMVCNKOWATHARQK-UHFFFAOYSA-N
MW417.54 g/mol
LogP5.74
Rot. Bonds6

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

5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 54766071) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID54766071
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCOc1cccc(Nc2nccc(-c3sc(N(C)c4ccc(C)cc4)nc3C)n2)c1
InChIInChI=1S/C23H23N5OS/c1-15-8-10-18(11-9-15)28(3)23-25-16(2)21(30-23)20-12-13-24-22(27-20)26-17-6-5-7-19(14-17)29-4/h5-14H,1-4H3,(H,24,26,27)
InChIKeyMVCNKOWATHARQK-UHFFFAOYSA-N
XLogP5.74
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.54
LogP ≤ 55.74
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,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine (CID 54766071) is 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine is COc1cccc(Nc2nccc(-c3sc(N(C)c4ccc(C)cc4)nc3C)n2)c1.
What is the InChIKey of 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is MVCNKOWATHARQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-15-8-10-18(11-9-15)28(3)23-25-16(2)21(30-23)20-12-13-24-22(27-20)26-17-6-5-7-19(14-17)29-4/h5-14H,1-4H3,(H,24,26,27).
What are the key properties of 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine?
5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 417.54 g/mol, XLogP of 5.74, 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,4-dimethyl-N-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 54766071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).