1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H18ClF4N7O2 — CID 68984349

About 1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 68984349) has the molecular formula C23H18ClF4N7O2 and a molecular weight of 535.89 g/mol. Its IUPAC name is 1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 68984349
• Molecular Formula: C23H18ClF4N7O2
• Molecular Weight: 535.89 g/mol
• Exact Mass: 535.11
• IUPAC Name: 1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CCc1c2cnc(NC)nc2nc(=O)n1-c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(F)cc1Cl
• InChI: InChI=1S/C23H18ClF4N7O2/c1-3-17-13-10-30-20(29-2)33-19(13)34-22(37)35(17)18-9-16(15(25)8-14(18)24)32-21(36)31-12-6-4-5-11(7-12)23(26,27)28/h4-10H,3H2,1-2H3,(H2,31,32,36)(H,29,33,34,37)
• InChIKey: NRUWOHJTKZUFBO-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.89
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 68984349) is 1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCc1c2cnc(NC)nc2nc(=O)n1-c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(F)cc1Cl.

What is the InChIKey of 1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is NRUWOHJTKZUFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N7O2/c1-3-17-13-10-30-20(29-2)33-19(13)34-22(37)35(17)18-9-16(15(25)8-14(18)24)32-21(36)31-12-6-4-5-11(7-12)23(26,27)28/h4-10H,3H2,1-2H3,(H2,31,32,36)(H,29,33,34,37).

What are the key properties of 1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 535.89 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 68984349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).