5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide

C23H22N6OS — CID 58974669

IUPAC5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(NCc4ccccc4)s3)n2)c1
InChIInChI=1S/C23H22N6OS/c1-14-10-15(2)12-17(11-14)27-23-25-9-8-18(28-23)21-29-19(20(24)30)22(31-21)26-13-16-6-4-3-5-7-16/h3-12,26H,13H2,1-2H3,(H2,24,30)(H,25,27,28)
InChIKeyFLTXFZBOWWFWKC-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.67
Rot. Bonds7

About 5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide

5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 58974669) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID58974669
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC Name5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(NCc4ccccc4)s3)n2)c1
InChIInChI=1S/C23H22N6OS/c1-14-10-15(2)12-17(11-14)27-23-25-9-8-18(28-23)21-29-19(20(24)30)22(31-21)26-13-16-6-4-3-5-7-16/h3-12,26H,13H2,1-2H3,(H2,24,30)(H,25,27,28)
InChIKeyFLTXFZBOWWFWKC-UHFFFAOYSA-N
XLogP4.67
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide (CID 58974669) is 5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(NCc4ccccc4)s3)n2)c1.
What is the InChIKey of 5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is FLTXFZBOWWFWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-14-10-15(2)12-17(11-14)27-23-25-9-8-18(28-23)21-29-19(20(24)30)22(31-21)26-13-16-6-4-3-5-7-16/h3-12,26H,13H2,1-2H3,(H2,24,30)(H,25,27,28).
What are the key properties of 5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide?
5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 430.54 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58974669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).