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;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

C53H60Cl4N10O7 — CID 163697879

IUPAC3-[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;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
SMILESCC(=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
InChIInChI=1S/C29H32Cl2N4O4.C24H28Cl2N6O3/c1-16-27(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;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/h5-10,18,26H,11-15,32H2,1-4H3;4-6,9,14,21H,7-8,10-12,27H2,1-3H3,(H,28,30)/t18-,26+;14-,21+/m00/s1
InChIKeyJYLRQXZQMPVLOR-NEURUIECSA-N
MW1090.94 g/mol
LogP9.49
Rot. Bonds9

About 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;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

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;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 163697879) has the molecular formula C53H60Cl4N10O7 and a molecular weight of 1090.94 g/mol. Its IUPAC name is 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;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 Name3-[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;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 CID163697879
Molecular FormulaC53H60Cl4N10O7
Molecular Weight1090.94 g/mol
Exact Mass1088.34
IUPAC Name3-[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;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
SMILESCC(=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
InChIInChI=1S/C29H32Cl2N4O4.C24H28Cl2N6O3/c1-16-27(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;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/h5-10,18,26H,11-15,32H2,1-4H3;4-6,9,14,21H,7-8,10-12,27H2,1-3H3,(H,28,30)/t18-,26+;14-,21+/m00/s1
InChIKeyJYLRQXZQMPVLOR-NEURUIECSA-N
XLogP9.49
TPSA210.97 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.94
LogP ≤ 59.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 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;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;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 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;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 163697879) is 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;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 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;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 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;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.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 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;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 JYLRQXZQMPVLOR-NEURUIECSA-N. The full InChI is InChI=1S/C29H32Cl2N4O4.C24H28Cl2N6O3/c1-16-27(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;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/h5-10,18,26H,11-15,32H2,1-4H3;4-6,9,14,21H,7-8,10-12,27H2,1-3H3,(H,28,30)/t18-,26+;14-,21+/m00/s1.
What are the key properties of 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;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?
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;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 1090.94 g/mol, XLogP of 9.49, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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;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 163697879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).