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

C22H28Cl2N4O — CID 155184128

IUPAC6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
SMILESCc1c(N2CCC3(CC2)C[C@H](C)C[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C22H28Cl2N4O/c1-13-11-18(25)22(12-13)7-9-27(10-8-22)20-14(2)21(29)28(15(3)26-20)17-6-4-5-16(23)19(17)24/h4-6,13,18H,7-12,25H2,1-3H3/t13-,18-/m1/s1
InChIKeyWOCDEPYHPSYTKV-FZKQIMNGSA-N
MW435.40 g/mol
LogP4.50
Rot. Bonds2

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

6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one (PubChem CID 155184128) has the molecular formula C22H28Cl2N4O and a molecular weight of 435.40 g/mol. Its IUPAC name is 6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
PubChem CID155184128
Molecular FormulaC22H28Cl2N4O
Molecular Weight435.40 g/mol
Exact Mass434.16
IUPAC Name6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
SMILESCc1c(N2CCC3(CC2)C[C@H](C)C[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C22H28Cl2N4O/c1-13-11-18(25)22(12-13)7-9-27(10-8-22)20-14(2)21(29)28(15(3)26-20)17-6-4-5-16(23)19(17)24/h4-6,13,18H,7-12,25H2,1-3H3/t13-,18-/m1/s1
InChIKeyWOCDEPYHPSYTKV-FZKQIMNGSA-N
XLogP4.50
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
The IUPAC name of 6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one (CID 155184128) is 6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one.
What is the SMILES notation for 6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
The canonical SMILES for 6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one is Cc1c(N2CCC3(CC2)C[C@H](C)C[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of 6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
The InChIKey is WOCDEPYHPSYTKV-FZKQIMNGSA-N. The full InChI is InChI=1S/C22H28Cl2N4O/c1-13-11-18(25)22(12-13)7-9-27(10-8-22)20-14(2)21(29)28(15(3)26-20)17-6-4-5-16(23)19(17)24/h4-6,13,18H,7-12,25H2,1-3H3/t13-,18-/m1/s1.
What are the key properties of 6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one has a molecular weight of 435.40 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one is sourced from PubChem (CID 155184128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).