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

C20H26Cl2N4O2 — CID 146364421

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1C1=C(Cl)[C@H](Cl)CC=C1
InChIInChI=1S/C20H26Cl2N4O2/c1-12-19(23)20(11-28-12)6-8-25(9-7-20)16-10-17(27)26(13(2)24-16)15-5-3-4-14(21)18(15)22/h3,5,10,12,14,19H,4,6-9,11,23H2,1-2H3/t12-,14+,19+/m0/s1
InChIKeyRMHHFCWLYWJPEV-BBEJJTJUSA-N
MW425.36 g/mol
LogP2.86
Rot. Bonds2

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-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]-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one (PubChem CID 146364421) has the molecular formula C20H26Cl2N4O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-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]-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one
PubChem CID146364421
Molecular FormulaC20H26Cl2N4O2
Molecular Weight425.36 g/mol
Exact Mass424.14
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1C1=C(Cl)[C@H](Cl)CC=C1
InChIInChI=1S/C20H26Cl2N4O2/c1-12-19(23)20(11-28-12)6-8-25(9-7-20)16-10-17(27)26(13(2)24-16)15-5-3-4-14(21)18(15)22/h3,5,10,12,14,19H,4,6-9,11,23H2,1-2H3/t12-,14+,19+/m0/s1
InChIKeyRMHHFCWLYWJPEV-BBEJJTJUSA-N
XLogP2.86
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 52.86
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-[(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]-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one (CID 146364421) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-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]-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]-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)cc(=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]-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one?
The InChIKey is RMHHFCWLYWJPEV-BBEJJTJUSA-N. The full InChI is InChI=1S/C20H26Cl2N4O2/c1-12-19(23)20(11-28-12)6-8-25(9-7-20)16-10-17(27)26(13(2)24-16)15-5-3-4-14(21)18(15)22/h3,5,10,12,14,19H,4,6-9,11,23H2,1-2H3/t12-,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-[(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]-3-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one has a molecular weight of 425.36 g/mol, XLogP of 2.86, 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-[(3R)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 146364421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).