2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C21H20Cl2F3N7O3S — CID 25159991

About 2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 25159991) has the molecular formula C21H20Cl2F3N7O3S and a molecular weight of 578.40 g/mol. Its IUPAC name is 2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25159991
• Molecular Formula: C21H20Cl2F3N7O3S
• Molecular Weight: 578.40 g/mol
• Exact Mass: 577.07
• IUPAC Name: 2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1ncnc(OCCN(C)C)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C21H20Cl2F3N7O3S/c1-10(31-18(35)16-15(23)19(30-9-29-16)36-5-4-33(2)3)20-28-8-13(37-20)17(34)32-14-6-11(21(24,25)26)12(22)7-27-14/h6-10H,4-5H2,1-3H3,(H,31,35)(H,27,32,34)
• InChIKey: IYVAVXLQRHQVJJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.40
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 25159991) is 2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc(OCCN(C)C)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of 2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The InChIKey is IYVAVXLQRHQVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N7O3S/c1-10(31-18(35)16-15(23)19(30-9-29-16)36-5-4-33(2)3)20-28-8-13(37-20)17(34)32-14-6-11(21(24,25)26)12(22)7-27-14/h6-10H,4-5H2,1-3H3,(H,31,35)(H,27,32,34).

What are the key properties of 2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 578.40 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-chloro-6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25159991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).