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

C22H28Cl2N4O3 — CID 155165245

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-methoxyphenyl)-2,5-dimethylpyrimidin-4-one
SMILESCOc1ccc(-n2c(C)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(C)c2=O)c(Cl)c1Cl
InChIInChI=1S/C22H28Cl2N4O3/c1-12-20(27-9-7-22(8-10-27)11-31-13(2)19(22)25)26-14(3)28(21(12)29)15-5-6-16(30-4)18(24)17(15)23/h5-6,13,19H,7-11,25H2,1-4H3/t13-,19+/m0/s1
InChIKeyXCKXUUJRVQSCDW-ORAYPTAESA-N
MW467.40 g/mol
LogP3.50
Rot. Bonds3

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

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-methoxyphenyl)-2,5-dimethylpyrimidin-4-one (PubChem CID 155165245) has the molecular formula C22H28Cl2N4O3 and a molecular weight of 467.40 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-dichloro-4-methoxyphenyl)-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-dichloro-4-methoxyphenyl)-2,5-dimethylpyrimidin-4-one
PubChem CID155165245
Molecular FormulaC22H28Cl2N4O3
Molecular Weight467.40 g/mol
Exact Mass466.15
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-methoxyphenyl)-2,5-dimethylpyrimidin-4-one
SMILESCOc1ccc(-n2c(C)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(C)c2=O)c(Cl)c1Cl
InChIInChI=1S/C22H28Cl2N4O3/c1-12-20(27-9-7-22(8-10-27)11-31-13(2)19(22)25)26-14(3)28(21(12)29)15-5-6-16(30-4)18(24)17(15)23/h5-6,13,19H,7-11,25H2,1-4H3/t13-,19+/m0/s1
InChIKeyXCKXUUJRVQSCDW-ORAYPTAESA-N
XLogP3.50
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-methoxyphenyl)-2,5-dimethylpyrimidin-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-(2,3-dichloro-4-methoxyphenyl)-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-dichloro-4-methoxyphenyl)-2,5-dimethylpyrimidin-4-one (CID 155165245) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-methoxyphenyl)-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-dichloro-4-methoxyphenyl)-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-dichloro-4-methoxyphenyl)-2,5-dimethylpyrimidin-4-one is COc1ccc(-n2c(C)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(C)c2=O)c(Cl)c1Cl.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-methoxyphenyl)-2,5-dimethylpyrimidin-4-one?
The InChIKey is XCKXUUJRVQSCDW-ORAYPTAESA-N. The full InChI is InChI=1S/C22H28Cl2N4O3/c1-12-20(27-9-7-22(8-10-27)11-31-13(2)19(22)25)26-14(3)28(21(12)29)15-5-6-16(30-4)18(24)17(15)23/h5-6,13,19H,7-11,25H2,1-4H3/t13-,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-(2,3-dichloro-4-methoxyphenyl)-2,5-dimethylpyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-methoxyphenyl)-2,5-dimethylpyrimidin-4-one has a molecular weight of 467.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-dichloro-4-methoxyphenyl)-2,5-dimethylpyrimidin-4-one is sourced from PubChem (CID 155165245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).