(4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]

C72H76N12O6 — CID 158717152

About (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]

(4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole] (PubChem CID 158717152) has the molecular formula C72H76N12O6 and a molecular weight of 1209.50 g/mol. Its IUPAC name is (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole].

Molecular Properties

• Compound Name: (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]
• PubChem CID: 158717152
• Molecular Formula: C72H76N12O6
• Molecular Weight: 1209.50 g/mol
• Exact Mass: 1208.63
• IUPAC Name: (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]
• SMILES: COc1ccc(-c2cncnc2)c2c1CC1(CC2)N=C(C)OC1C.COc1ccc(-c2cncnc2)c2c1C[C@]1(CC2)N=C(C)O[C@@H]1C.[2H]C1([2H])OC(C)=N[C@@]12CCc1cccc(-c3cncnc3)c1C2.[2H]C1([2H])OC(C)=N[C@]12CCc1cccc(-c3cncnc3)c1C2
• InChI: InChI=1S/2C19H21N3O2.2C17H17N3O/c2*1-12-19(22-13(2)24-12)7-6-16-15(14-9-20-11-21-10-14)4-5-18(23-3)17(16)8-19;2*1-12-20-17(10-21-12)6-5-13-3-2-4-15(16(13)7-17)14-8-18-11-19-9-14/h2*4-5,9-12H,6-8H2,1-3H3;2*2-4,8-9,11H,5-7,10H2,1H3/t12-,19+;;2*17-/m1.10/s1/i;;2*10D2
• InChIKey: IJLJBNGKNFBRPX-MCGSGWQXSA-N
• XLogP: 12.07
• TPSA: 207.94 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.50
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]?

The IUPAC name of (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole] (CID 158717152) is (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole].

What is the SMILES notation for (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]?

The canonical SMILES for (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole] is COc1ccc(-c2cncnc2)c2c1CC1(CC2)N=C(C)OC1C.COc1ccc(-c2cncnc2)c2c1C[C@]1(CC2)N=C(C)O[C@@H]1C.[2H]C1([2H])OC(C)=N[C@@]12CCc1cccc(-c3cncnc3)c1C2.[2H]C1([2H])OC(C)=N[C@]12CCc1cccc(-c3cncnc3)c1C2.

What is the InChIKey of (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]?

The InChIKey is IJLJBNGKNFBRPX-MCGSGWQXSA-N. The full InChI is InChI=1S/2C19H21N3O2.2C17H17N3O/c2*1-12-19(22-13(2)24-12)7-6-16-15(14-9-20-11-21-10-14)4-5-18(23-3)17(16)8-19;2*1-12-20-17(10-21-12)6-5-13-3-2-4-15(16(13)7-17)14-8-18-11-19-9-14/h2*4-5,9-12H,6-8H2,1-3H3;2*2-4,8-9,11H,5-7,10H2,1H3/t12-,19+;;2*17-/m1.10/s1/i;;2*10D2.

What are the key properties of (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]?

(4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole] has a molecular weight of 1209.50 g/mol, XLogP of 12.07, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(3S,5'R)-5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole] is sourced from PubChem (CID 158717152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).