2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine

C40H39Cl3F4N12O4 — CID 157468337

About 2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine

2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine (PubChem CID 157468337) has the molecular formula C40H39Cl3F4N12O4 and a molecular weight of 934.18 g/mol. Its IUPAC name is 2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine.

Molecular Properties

• Compound Name: 2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine
• PubChem CID: 157468337
• Molecular Formula: C40H39Cl3F4N12O4
• Molecular Weight: 934.18 g/mol
• Exact Mass: 932.22
• IUPAC Name: 2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine
• SMILES: CN1c2nc(Cl)ncc2OCC12CC(F)(F)C2.COc1cc(N)ccc1-n1cnc(Cl)c1.COc1cc(Nc2ncc3c(n2)N(C)C2(CO3)CC(F)(F)C2)ccc1-n1cnc(Cl)c1
• InChI: InChI=1S/C20H19ClF2N6O2.C10H10ClF2N3O.C10H10ClN3O/c1-28-17-15(31-10-19(28)8-20(22,23)9-19)6-24-18(27-17)26-12-3-4-13(14(5-12)30-2)29-7-16(21)25-11-29;1-16-7-6(2-14-8(11)15-7)17-5-9(16)3-10(12,13)4-9;1-15-9-4-7(12)2-3-8(9)14-5-10(11)13-6-14/h3-7,11H,8-10H2,1-2H3,(H,24,26,27);2H,3-5H2,1H3;2-6H,12H2,1H3
• InChIKey: BUSSFUHYDRYDBV-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 168.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.18
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine?

The IUPAC name of 2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine (CID 157468337) is 2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine.

What is the SMILES notation for 2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine?

The canonical SMILES for 2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine is CN1c2nc(Cl)ncc2OCC12CC(F)(F)C2.COc1cc(N)ccc1-n1cnc(Cl)c1.COc1cc(Nc2ncc3c(n2)N(C)C2(CO3)CC(F)(F)C2)ccc1-n1cnc(Cl)c1.

What is the InChIKey of 2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine?

The InChIKey is BUSSFUHYDRYDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N6O2.C10H10ClF2N3O.C10H10ClN3O/c1-28-17-15(31-10-19(28)8-20(22,23)9-19)6-24-18(27-17)26-12-3-4-13(14(5-12)30-2)29-7-16(21)25-11-29;1-16-7-6(2-14-8(11)15-7)17-5-9(16)3-10(12,13)4-9;1-15-9-4-7(12)2-3-8(9)14-5-10(11)13-6-14/h3-7,11H,8-10H2,1-2H3,(H,24,26,27);2H,3-5H2,1H3;2-6H,12H2,1H3.

What are the key properties of 2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine?

2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine has a molecular weight of 934.18 g/mol, XLogP of 8.31, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];4-(4-chloroimidazol-1-yl)-3-methoxyaniline;N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-2-amine is sourced from PubChem (CID 157468337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).