3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C26H26ClF2N5O2 — CID 138531529

About 3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138531529) has the molecular formula C26H26ClF2N5O2 and a molecular weight of 513.98 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• PubChem CID: 138531529
• Molecular Formula: C26H26ClF2N5O2
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.17
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• SMILES: CC(C)N1Cc2cc(Nc3ncc4c(n3)OCN(c3c(F)cccc3Cl)C4=O)cc(F)c2C(C)(C)C1
• InChI: InChI=1S/C26H26ClF2N5O2/c1-14(2)33-11-15-8-16(9-20(29)21(15)26(3,4)12-33)31-25-30-10-17-23(32-25)36-13-34(24(17)35)22-18(27)6-5-7-19(22)28/h5-10,14H,11-13H2,1-4H3,(H,30,31,32)
• InChIKey: PHNXEANWRFSRFT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138531529) is 3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is CC(C)N1Cc2cc(Nc3ncc4c(n3)OCN(c3c(F)cccc3Cl)C4=O)cc(F)c2C(C)(C)C1.

What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The InChIKey is PHNXEANWRFSRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N5O2/c1-14(2)33-11-15-8-16(9-20(29)21(15)26(3,4)12-33)31-25-30-10-17-23(32-25)36-13-34(24(17)35)22-18(27)6-5-7-19(22)28/h5-10,14H,11-13H2,1-4H3,(H,30,31,32).

What are the key properties of 3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 513.98 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138531529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).