6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one

C20H25Cl3N4O2 — CID 146364425

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(Cl)c(=O)n1C1=C(Cl)[C@H](Cl)CC=C1
InChIInChI=1S/C20H25Cl3N4O2/c1-11-17(24)20(10-29-11)6-8-26(9-7-20)18-16(23)19(28)27(12(2)25-18)14-5-3-4-13(21)15(14)22/h3,5,11,13,17H,4,6-10,24H2,1-2H3/t11-,13+,17+/m0/s1
InChIKeyXUPXNKICMPQSOI-XTQGRXLLSA-N
MW459.81 g/mol
LogP3.51
Rot. Bonds2

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one (PubChem CID 146364425) has the molecular formula C20H25Cl3N4O2 and a molecular weight of 459.81 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-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one
PubChem CID146364425
Molecular FormulaC20H25Cl3N4O2
Molecular Weight459.81 g/mol
Exact Mass458.10
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(Cl)c(=O)n1C1=C(Cl)[C@H](Cl)CC=C1
InChIInChI=1S/C20H25Cl3N4O2/c1-11-17(24)20(10-29-11)6-8-26(9-7-20)18-16(23)19(28)27(12(2)25-18)14-5-3-4-13(21)15(14)22/h3,5,11,13,17H,4,6-10,24H2,1-2H3/t11-,13+,17+/m0/s1
InChIKeyXUPXNKICMPQSOI-XTQGRXLLSA-N
XLogP3.51
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.81
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-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-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one (CID 146364425) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-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-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-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-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(Cl)c(=O)n1C1=C(Cl)[C@H](Cl)CC=C1.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one?
The InChIKey is XUPXNKICMPQSOI-XTQGRXLLSA-N. The full InChI is InChI=1S/C20H25Cl3N4O2/c1-11-17(24)20(10-29-11)6-8-26(9-7-20)18-16(23)19(28)27(12(2)25-18)14-5-3-4-13(21)15(14)22/h3,5,11,13,17H,4,6-10,24H2,1-2H3/t11-,13+,17+/m0/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-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-chloro-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one has a molecular weight of 459.81 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 146364425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).