6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one

C42H52Cl4N8O4 — CID 157300798

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
SMILESCc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O.Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/2C21H26Cl2N4O2/c2*1-12-19(26-9-7-21(8-10-26)11-29-13(2)18(21)24)25-14(3)27(20(12)28)16-6-4-5-15(22)17(16)23/h2*4-6,13,18H,7-11,24H2,1-3H3/t2*13-,18+/m00/s1
InChIKeyBBWKITIUCWMWHT-HZVBRFLTSA-N
MW874.74 g/mol
LogP6.98
Rot. Bonds4

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one (PubChem CID 157300798) has the molecular formula C42H52Cl4N8O4 and a molecular weight of 874.74 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
PubChem CID157300798
Molecular FormulaC42H52Cl4N8O4
Molecular Weight874.74 g/mol
Exact Mass872.29
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
SMILESCc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O.Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/2C21H26Cl2N4O2/c2*1-12-19(26-9-7-21(8-10-26)11-29-13(2)18(21)24)25-14(3)27(20(12)28)16-6-4-5-15(22)17(16)23/h2*4-6,13,18H,7-11,24H2,1-3H3/t2*13-,18+/m00/s1
InChIKeyBBWKITIUCWMWHT-HZVBRFLTSA-N
XLogP6.98
TPSA146.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.74
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one with MolForge

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Related Compounds

6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 162369004
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-5-methoxy-2-methylpyrimidin-4-one
CID 155184139
6-(2-amino-6-azaspiro[2.5]octan-6-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155165297
3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one
CID 158112369
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155165316
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
CID 158100779
4-[4-[4-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide
CID 146364373
7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione
CID 171473451
3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one
CID 155623757
3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one
CID 161287827
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
6-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155204021

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]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one (CID 157300798) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one is Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O.Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
The InChIKey is BBWKITIUCWMWHT-HZVBRFLTSA-N. The full InChI is InChI=1S/2C21H26Cl2N4O2/c2*1-12-19(26-9-7-21(8-10-26)11-29-13(2)18(21)24)25-14(3)27(20(12)28)16-6-4-5-15(22)17(16)23/h2*4-6,13,18H,7-11,24H2,1-3H3/t2*13-,18+/m00/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one has a molecular weight of 874.74 g/mol, XLogP of 6.98, 4 rotatable bonds, 2 hydrogen bond donors, and 12 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]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one is sourced from PubChem (CID 157300798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).