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

C21H29N5O2S — CID 159276312

IUPAC6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one
SMILESCSc1ccc(-c2c(N)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c2=O)cc1
InChIInChI=1S/C21H29N5O2S/c1-13-17(22)21(12-28-13)8-10-26(11-9-21)20-24-18(23)16(19(27)25(20)2)14-4-6-15(29-3)7-5-14/h4-7,13,17H,8-12,22-23H2,1-3H3/t13-,17+/m0/s1
InChIKeyODBSEQZALPPGEW-SUMWQHHRSA-N
MW415.56 g/mol
LogP2.08
Rot. Bonds3

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

6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one (PubChem CID 159276312) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one
PubChem CID159276312
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one
SMILESCSc1ccc(-c2c(N)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c2=O)cc1
InChIInChI=1S/C21H29N5O2S/c1-13-17(22)21(12-28-13)8-10-26(11-9-21)20-24-18(23)16(19(27)25(20)2)14-4-6-15(29-3)7-5-14/h4-7,13,17H,8-12,22-23H2,1-3H3/t13-,17+/m0/s1
InChIKeyODBSEQZALPPGEW-SUMWQHHRSA-N
XLogP2.08
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)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-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
CID 158152234
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-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one
CID 156776780
6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one
CID 145210112
6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-3-fluorophenyl)-3-methylpyrimidin-4-one
CID 159329948
6-amino-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-morpholin-4-ylphenyl)pyrimidin-4-one
CID 145209962
6-amino-5-(4-cyclopropyloxyphenyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 145209941
6-amino-2-(8-azaspiro[4.5]decan-8-yl)-5-(4-chlorophenyl)-3-methylpyrimidin-4-one
CID 145210123
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one
CID 146510480
6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 145210093
6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(2-chloro-4-pyridinyl)-3-methylpyrimidin-4-one;6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(2-methoxyphenyl)-3-methylpyrimidin-4-one;6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(3-methylphenyl)pyrimidin-4-one;6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(2-methyl-3-pyridinyl)pyrimidin-4-one;6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-morpholin-4-ylphenyl)pyrimidin-4-one
CID 159118741
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-(2,3,6,7-tetrahydropyrrolo[3,2-b]pyridin-1-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 153336826

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one?
The IUPAC name of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one (CID 159276312) is 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one.
What is the SMILES notation for 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one?
The canonical SMILES for 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one is CSc1ccc(-c2c(N)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c2=O)cc1.
What is the InChIKey of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one?
The InChIKey is ODBSEQZALPPGEW-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-13-17(22)21(12-28-13)8-10-26(11-9-21)20-24-18(23)16(19(27)25(20)2)14-4-6-15(29-3)7-5-14/h4-7,13,17H,8-12,22-23H2,1-3H3/t13-,17+/m0/s1.
What are the key properties of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one?
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one has a molecular weight of 415.56 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one is sourced from PubChem (CID 159276312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).