1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea

C24H22ClF3N6O4S — CID 127028517

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea (PubChem CID 127028517) has the molecular formula C24H22ClF3N6O4S and a molecular weight of 582.99 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea
• PubChem CID: 127028517
• Molecular Formula: C24H22ClF3N6O4S
• Molecular Weight: 582.99 g/mol
• Exact Mass: 582.11
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cn1
• InChI: InChI=1S/C24H22ClF3N6O4S/c25-18-3-2-15(11-17(18)24(26,27)28)30-23(35)32-20-4-1-14(12-29-20)21-31-19-5-10-39(36,37)13-16(19)22(33-21)34-6-8-38-9-7-34/h1-4,11-12H,5-10,13H2,(H2,29,30,32,35)
• InChIKey: BLVNWMUQOOFEGR-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.99
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea (CID 127028517) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cn1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea?

The InChIKey is BLVNWMUQOOFEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O4S/c25-18-3-2-15(11-17(18)24(26,27)28)30-23(35)32-20-4-1-14(12-29-20)21-31-19-5-10-39(36,37)13-16(19)22(33-21)34-6-8-38-9-7-34/h1-4,11-12H,5-10,13H2,(H2,29,30,32,35).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea has a molecular weight of 582.99 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea is sourced from PubChem (CID 127028517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).