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

C20H25Cl2FN4O2 — CID 170024224

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1C1=C(F)C=C[C@H](Cl)[C@@H]1Cl
InChIInChI=1S/C20H25Cl2FN4O2/c1-11-19(24)20(10-29-11)5-7-26(8-6-20)15-9-16(28)27(12(2)25-15)18-14(23)4-3-13(21)17(18)22/h3-4,9,11,13,17,19H,5-8,10,24H2,1-2H3/t11-,13-,17-,19+/m0/s1
InChIKeyYUQZKAXXCXWTSV-GATJQBSYSA-N
MW443.35 g/mol
LogP2.81
Rot. Bonds2

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

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one (PubChem CID 170024224) has the molecular formula C20H25Cl2FN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-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]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one
PubChem CID170024224
Molecular FormulaC20H25Cl2FN4O2
Molecular Weight443.35 g/mol
Exact Mass442.13
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1C1=C(F)C=C[C@H](Cl)[C@@H]1Cl
InChIInChI=1S/C20H25Cl2FN4O2/c1-11-19(24)20(10-29-11)5-7-26(8-6-20)15-9-16(28)27(12(2)25-15)18-14(23)4-3-13(21)17(18)22/h3-4,9,11,13,17,19H,5-8,10,24H2,1-2H3/t11-,13-,17-,19+/m0/s1
InChIKeyYUQZKAXXCXWTSV-GATJQBSYSA-N
XLogP2.81
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 52.81
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]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-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]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one (CID 170024224) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-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]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-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]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1C1=C(F)C=C[C@H](Cl)[C@@H]1Cl.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one?
The InChIKey is YUQZKAXXCXWTSV-GATJQBSYSA-N. The full InChI is InChI=1S/C20H25Cl2FN4O2/c1-11-19(24)20(10-29-11)5-7-26(8-6-20)15-9-16(28)27(12(2)25-15)18-14(23)4-3-13(21)17(18)22/h3-4,9,11,13,17,19H,5-8,10,24H2,1-2H3/t11-,13-,17-,19+/m0/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one has a molecular weight of 443.35 g/mol, XLogP of 2.81, 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]-3-[(5S,6R)-5,6-dichloro-2-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 170024224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).