6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one

C93H110Cl9N23O11 — CID 158718804

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one (PubChem CID 158718804) has the molecular formula C93H110Cl9N23O11 and a molecular weight of 2045.13 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one
• PubChem CID: 158718804
• Molecular Formula: C93H110Cl9N23O11
• Molecular Weight: 2045.13 g/mol
• Exact Mass: 2039.60
• IUPAC Name: 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one
• SMILES: Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O.Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(Cl)c(=O)n1-c1ccnc(Cl)c1Cl.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl
• InChI: InChI=1S/2C25H30Cl2N6O3.C24H28Cl2N6O3.C19H22Cl3N5O2/c2*1-14-23(32-11-8-25(9-12-32)13-35-15(2)22(25)28)29-16(3)33(24(14)34)17-5-6-18(21(27)20(17)26)36-19-7-10-31(4)30-19;1-14-23(27)24(13-34-14)7-10-31(11-8-24)18-12-20(33)32(15(2)28-18)16-4-5-17(22(26)21(16)25)35-19-6-9-30(3)29-19;1-10-15(23)19(9-29-10)4-7-26(8-5-19)17-14(21)18(28)27(11(2)25-17)12-3-6-24-16(22)13(12)20/h2*5-7,10,15,22H,8-9,11-13,28H2,1-4H3;4-6,9,12,14,23H,7-8,10-11,13,27H2,1-3H3;3,6,10,15H,4-5,7-9,23H2,1-2H3/t2*15-,22+;14-,23+;10-,15+/m0000/s1
• InChIKey: IJQPIJGQALEHSQ-VNKZNVHVSA-N
• XLogP: 14.96
• TPSA: 387.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 14
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.13
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?

The IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one (CID 158718804) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one.

What is the SMILES notation for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?

The canonical SMILES for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one is Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O.Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(Cl)c(=O)n1-c1ccnc(Cl)c1Cl.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl.

What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?

The InChIKey is IJQPIJGQALEHSQ-VNKZNVHVSA-N. The full InChI is InChI=1S/2C25H30Cl2N6O3.C24H28Cl2N6O3.C19H22Cl3N5O2/c2*1-14-23(32-11-8-25(9-12-32)13-35-15(2)22(25)28)29-16(3)33(24(14)34)17-5-6-18(21(27)20(17)26)36-19-7-10-31(4)30-19;1-14-23(27)24(13-34-14)7-10-31(11-8-24)18-12-20(33)32(15(2)28-18)16-4-5-17(22(26)21(16)25)35-19-6-9-30(3)29-19;1-10-15(23)19(9-29-10)4-7-26(8-5-19)17-14(21)18(28)27(11(2)25-17)12-3-6-24-16(22)13(12)20/h2*5-7,10,15,22H,8-9,11-13,28H2,1-4H3;4-6,9,12,14,23H,7-8,10-11,13,27H2,1-3H3;3,6,10,15H,4-5,7-9,23H2,1-2H3/t2*15-,22+;14-,23+;10-,15+/m0000/s1.

What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one has a molecular weight of 2045.13 g/mol, XLogP of 14.96, 14 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-(2,3-dichloro-4-pyridinyl)-2-methylpyrimidin-4-one;bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one);6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 158718804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).