5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide

C20H16Cl2F3N7O4S — CID 89436816

About 5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide

5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide (PubChem CID 89436816) has the molecular formula C20H16Cl2F3N7O4S and a molecular weight of 578.36 g/mol. Its IUPAC name is 5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide
• PubChem CID: 89436816
• Molecular Formula: C20H16Cl2F3N7O4S
• Molecular Weight: 578.36 g/mol
• Exact Mass: 577.03
• IUPAC Name: 5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide
• SMILES: CC(NC(=O)c1ncnc(C(=O)NCCO)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C20H16Cl2F3N7O4S/c1-8(31-18(36)15-13(22)14(29-7-30-15)17(35)26-2-3-33)19-28-6-11(37-19)16(34)32-12-4-9(20(23,24)25)10(21)5-27-12/h4-8,33H,2-3H2,1H3,(H,26,35)(H,31,36)(H,27,32,34)
• InChIKey: LOEOKTLVBGAOGX-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 159.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.36
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide?

The IUPAC name of 5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide (CID 89436816) is 5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide is CC(NC(=O)c1ncnc(C(=O)NCCO)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of 5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide?

The InChIKey is LOEOKTLVBGAOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N7O4S/c1-8(31-18(36)15-13(22)14(29-7-30-15)17(35)26-2-3-33)19-28-6-11(37-19)16(34)32-12-4-9(20(23,24)25)10(21)5-27-12/h4-8,33H,2-3H2,1H3,(H,26,35)(H,31,36)(H,27,32,34).

What are the key properties of 5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide?

5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide has a molecular weight of 578.36 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 89436816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).