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

C22H19N5OS — CID 58974648

IUPAC2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3ncc(C(=O)Nc4ccccc4)s3)n2)c1
InChIInChI=1S/C22H19N5OS/c1-14-10-15(2)12-17(11-14)26-22-23-9-8-18(27-22)21-24-13-19(29-21)20(28)25-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,25,28)(H,23,26,27)
InChIKeyJCCNEICSLZJMHN-UHFFFAOYSA-N
MW401.50 g/mol
LogP5.21
Rot. Bonds5

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

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 58974648) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide
PubChem CID58974648
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3ncc(C(=O)Nc4ccccc4)s3)n2)c1
InChIInChI=1S/C22H19N5OS/c1-14-10-15(2)12-17(11-14)26-22-23-9-8-18(27-22)21-24-13-19(29-21)20(28)25-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,25,28)(H,23,26,27)
InChIKeyJCCNEICSLZJMHN-UHFFFAOYSA-N
XLogP5.21
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide (CID 58974648) is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide is Cc1cc(C)cc(Nc2nccc(-c3ncc(C(=O)Nc4ccccc4)s3)n2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is JCCNEICSLZJMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-14-10-15(2)12-17(11-14)26-22-23-9-8-18(27-22)21-24-13-19(29-21)20(28)25-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,25,28)(H,23,26,27).
What are the key properties of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide?
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 401.50 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58974648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).