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

C20H25Cl2FN4O2 — CID 170024225

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(6S)-2,3-dichloro-6-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1C1=C(Cl)C(Cl)=CC[C@@H]1F
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/h3,9,11,14,19H,4-8,10,24H2,1-2H3/t11-,14-,19+/m0/s1
InChIKeyWUNJUNAKPRYTQM-NXPJVHOHSA-N
MW443.35 g/mol
LogP3.16
Rot. Bonds2

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(6S)-2,3-dichloro-6-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-[(6S)-2,3-dichloro-6-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one (PubChem CID 170024225) 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-[(6S)-2,3-dichloro-6-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-[(6S)-2,3-dichloro-6-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one
PubChem CID170024225
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-[(6S)-2,3-dichloro-6-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1C1=C(Cl)C(Cl)=CC[C@@H]1F
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/h3,9,11,14,19H,4-8,10,24H2,1-2H3/t11-,14-,19+/m0/s1
InChIKeyWUNJUNAKPRYTQM-NXPJVHOHSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-[(6S)-2,3-dichloro-6-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-[(6S)-2,3-dichloro-6-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one (CID 170024225) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(6S)-2,3-dichloro-6-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-[(6S)-2,3-dichloro-6-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-[(6S)-2,3-dichloro-6-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(Cl)C(Cl)=CC[C@@H]1F.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(6S)-2,3-dichloro-6-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one?
The InChIKey is WUNJUNAKPRYTQM-NXPJVHOHSA-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/h3,9,11,14,19H,4-8,10,24H2,1-2H3/t11-,14-,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-[(6S)-2,3-dichloro-6-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-[(6S)-2,3-dichloro-6-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one has a molecular weight of 443.35 g/mol, XLogP of 3.16, 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-[(6S)-2,3-dichloro-6-fluorocyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 170024225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).