2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one

C19H22Cl2N4O2S — CID 146047832

IUPAC2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(C3=NC(=O)C(Sc4cccc(Cl)c4Cl)C=N3)CC2)[C@@H]1N
InChIInChI=1S/C19H22Cl2N4O2S/c1-11-16(22)19(10-27-11)5-7-25(8-6-19)18-23-9-14(17(26)24-18)28-13-4-2-3-12(20)15(13)21/h2-4,9,11,14,16H,5-8,10,22H2,1H3/t11-,14?,16+/m0/s1
InChIKeyHHKYGFNYEOBBKF-ZIHDAQAOSA-N
MW441.38 g/mol
LogP3.25
Rot. Bonds2

About 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one

2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one (PubChem CID 146047832) has the molecular formula C19H22Cl2N4O2S and a molecular weight of 441.38 g/mol. Its IUPAC name is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one
PubChem CID146047832
Molecular FormulaC19H22Cl2N4O2S
Molecular Weight441.38 g/mol
Exact Mass440.08
IUPAC Name2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(C3=NC(=O)C(Sc4cccc(Cl)c4Cl)C=N3)CC2)[C@@H]1N
InChIInChI=1S/C19H22Cl2N4O2S/c1-11-16(22)19(10-27-11)5-7-25(8-6-19)18-23-9-14(17(26)24-18)28-13-4-2-3-12(20)15(13)21/h2-4,9,11,14,16H,5-8,10,22H2,1H3/t11-,14?,16+/m0/s1
InChIKeyHHKYGFNYEOBBKF-ZIHDAQAOSA-N
XLogP3.25
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one with MolForge

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Related Compounds

2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-ethoxy-4-pyridinyl)sulfanyl]-5H-pyrimidin-4-one
CID 146047830
8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-a]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743732
(3S,4S)-8-[5-(2,3-dichlorophenyl)sulfanylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135257203
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-chloro-3-methylphenyl)sulfanyl-3-methylpyrimidin-4-one
CID 159098812
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 157300798
6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 162369004
(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743653
(3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743715
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-5-methoxy-2-methylpyrimidin-4-one
CID 155184139
5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 164743589
7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione
CID 171473451
5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)imidazo[1,2-a]pyridine-7-carbonitrile
CID 164743572

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one?
The IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one (CID 146047832) is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one is C[C@@H]1OCC2(CCN(C3=NC(=O)C(Sc4cccc(Cl)c4Cl)C=N3)CC2)[C@@H]1N.
What is the InChIKey of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one?
The InChIKey is HHKYGFNYEOBBKF-ZIHDAQAOSA-N. The full InChI is InChI=1S/C19H22Cl2N4O2S/c1-11-16(22)19(10-27-11)5-7-25(8-6-19)18-23-9-14(17(26)24-18)28-13-4-2-3-12(20)15(13)21/h2-4,9,11,14,16H,5-8,10,22H2,1H3/t11-,14?,16+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one?
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one has a molecular weight of 441.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one is sourced from PubChem (CID 146047832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).