bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one)

C106H120Cl8N20O14 — CID 158712157

About bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one)

bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one) (PubChem CID 158712157) has the molecular formula C106H120Cl8N20O14 and a molecular weight of 2181.88 g/mol. Its IUPAC name is bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one).

Molecular Properties

• Compound Name: bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one)
• PubChem CID: 158712157
• Molecular Formula: C106H120Cl8N20O14
• Molecular Weight: 2181.88 g/mol
• Exact Mass: 2176.68
• IUPAC Name: bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one)
• SMILES: CC(=O)c1ccc(Oc2ccc(-n3c(C)nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)c(C)c3=O)c(Cl)c2Cl)cc1.CC(=O)c1ccc(Oc2ccc(-n3c(C)nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)c(C)c3=O)c(Cl)c2Cl)cc1.Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn[nH]3)c(Cl)c2Cl)c1=O.Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn[nH]3)c(Cl)c2Cl)c1=O
• InChI: InChI=1S/2C29H32Cl2N4O4.2C24H28Cl2N6O3/c2*1-16-27(34-13-11-29(12-14-34)15-38-18(3)26(29)32)33-19(4)35(28(16)37)22-9-10-23(25(31)24(22)30)39-21-7-5-20(6-8-21)17(2)36;2*1-13-22(31-10-7-24(8-11-31)12-34-14(2)21(24)27)29-15(3)32(23(13)33)16-4-5-17(20(26)19(16)25)35-18-6-9-28-30-18/h2*5-10,18,26H,11-15,32H2,1-4H3;2*4-6,9,14,21H,7-8,10-12,27H2,1-3H3,(H,28,30)/t2*18-,26+;2*14-,21+/m0000/s1
• InChIKey: IIWCIDQODSQULU-ILOHRZDBSA-N
• XLogP: 18.98
• TPSA: 421.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2181.88
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one)?

The IUPAC name of bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one) (CID 158712157) is bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one).

What is the SMILES notation for bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one)?

The canonical SMILES for bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one) is CC(=O)c1ccc(Oc2ccc(-n3c(C)nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)c(C)c3=O)c(Cl)c2Cl)cc1.CC(=O)c1ccc(Oc2ccc(-n3c(C)nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)c(C)c3=O)c(Cl)c2Cl)cc1.Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn[nH]3)c(Cl)c2Cl)c1=O.Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn[nH]3)c(Cl)c2Cl)c1=O.

What is the InChIKey of bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one)?

The InChIKey is IIWCIDQODSQULU-ILOHRZDBSA-N. The full InChI is InChI=1S/2C29H32Cl2N4O4.2C24H28Cl2N6O3/c2*1-16-27(34-13-11-29(12-14-34)15-38-18(3)26(29)32)33-19(4)35(28(16)37)22-9-10-23(25(31)24(22)30)39-21-7-5-20(6-8-21)17(2)36;2*1-13-22(31-10-7-24(8-11-31)12-34-14(2)21(24)27)29-15(3)32(23(13)33)16-4-5-17(20(26)19(16)25)35-18-6-9-28-30-18/h2*5-10,18,26H,11-15,32H2,1-4H3;2*4-6,9,14,21H,7-8,10-12,27H2,1-3H3,(H,28,30)/t2*18-,26+;2*14-,21+/m0000/s1.

What are the key properties of bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one)?

bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one) has a molecular weight of 2181.88 g/mol, XLogP of 18.98, 18 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one);bis(6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one) is sourced from PubChem (CID 158712157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).