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

C20H26ClN5O3S — CID 146047830

IUPAC2-[(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
SMILESCCOc1nccc(SC2C=NC(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)=NC2=O)c1Cl
InChIInChI=1S/C20H26ClN5O3S/c1-3-28-18-15(21)13(4-7-23-18)30-14-10-24-19(25-17(14)27)26-8-5-20(6-9-26)11-29-12(2)16(20)22/h4,7,10,12,14,16H,3,5-6,8-9,11,22H2,1-2H3/t12-,14?,16+/m0/s1
InChIKeyRHHQINVMAUFHDC-RAAOQPIXSA-N
MW451.98 g/mol
LogP2.39
Rot. Bonds4

About 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

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 (PubChem CID 146047830) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID146047830
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC Name2-[(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
SMILESCCOc1nccc(SC2C=NC(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)=NC2=O)c1Cl
InChIInChI=1S/C20H26ClN5O3S/c1-3-28-18-15(21)13(4-7-23-18)30-14-10-24-19(25-17(14)27)26-8-5-20(6-9-26)11-29-12(2)16(20)22/h4,7,10,12,14,16H,3,5-6,8-9,11,22H2,1-2H3/t12-,14?,16+/m0/s1
InChIKeyRHHQINVMAUFHDC-RAAOQPIXSA-N
XLogP2.39
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one
CID 147071378
(3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146447745
(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;butanedioic acid
CID 146454292
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyridinyl]methanol
CID 138544756
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 134183074
(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135257334
(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 166885567
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
8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135242043
(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 153313134
8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743744

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-[(3-chloro-2-ethoxy-4-pyridinyl)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-[(3-chloro-2-ethoxy-4-pyridinyl)sulfanyl]-5H-pyrimidin-4-one (CID 146047830) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1nccc(SC2C=NC(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)=NC2=O)c1Cl.
What is the InChIKey of 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?
The InChIKey is RHHQINVMAUFHDC-RAAOQPIXSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-3-28-18-15(21)13(4-7-23-18)30-14-10-24-19(25-17(14)27)26-8-5-20(6-9-26)11-29-12(2)16(20)22/h4,7,10,12,14,16H,3,5-6,8-9,11,22H2,1-2H3/t12-,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-[(3-chloro-2-ethoxy-4-pyridinyl)sulfanyl]-5H-pyrimidin-4-one?
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 has a molecular weight of 451.98 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(3-chloro-2-ethoxy-4-pyridinyl)sulfanyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 146047830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).