N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C26H26ClFN4O4 — CID 58577921

About N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58577921) has the molecular formula C26H26ClFN4O4 and a molecular weight of 512.97 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• PubChem CID: 58577921
• Molecular Formula: C26H26ClFN4O4
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.16
• IUPAC Name: N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• SMILES: CC(=O)C(C)(C)COc1ncc(-c2ccc3c(c2)OC(C)CN3C(=O)Nc2ccc(Cl)cc2F)cn1
• InChI: InChI=1S/C26H26ClFN4O4/c1-15-13-32(25(34)31-21-7-6-19(27)10-20(21)28)22-8-5-17(9-23(22)36-15)18-11-29-24(30-12-18)35-14-26(3,4)16(2)33/h5-12,15H,13-14H2,1-4H3,(H,31,34)
• InChIKey: HPDFIBCFEVYUGA-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The IUPAC name of N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58577921) is N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The canonical SMILES for N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CC(=O)C(C)(C)COc1ncc(-c2ccc3c(c2)OC(C)CN3C(=O)Nc2ccc(Cl)cc2F)cn1.

What is the InChIKey of N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The InChIKey is HPDFIBCFEVYUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4/c1-15-13-32(25(34)31-21-7-6-19(27)10-20(21)28)22-8-5-17(9-23(22)36-15)18-11-29-24(30-12-18)35-14-26(3,4)16(2)33/h5-12,15H,13-14H2,1-4H3,(H,31,34).

What are the key properties of N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 512.97 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58577921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).