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

C21H28ClN5O2S — CID 159098812

IUPAC6-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
SMILESCc1cccc(Sc2c(N)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c2=O)c1Cl
InChIInChI=1S/C21H28ClN5O2S/c1-12-5-4-6-14(15(12)22)30-16-18(24)25-20(26(3)19(16)28)27-9-7-21(8-10-27)11-29-13(2)17(21)23/h4-6,13,17H,7-11,23-24H2,1-3H3/t13-,17+/m0/s1
InChIKeyKCZZTNALHRYCJL-SUMWQHHRSA-N
MW450.01 g/mol
LogP2.81
Rot. Bonds3

About 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

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 (PubChem CID 159098812) has the molecular formula C21H28ClN5O2S and a molecular weight of 450.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID159098812
Molecular FormulaC21H28ClN5O2S
Molecular Weight450.01 g/mol
Exact Mass449.17
IUPAC Name6-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
SMILESCc1cccc(Sc2c(N)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c2=O)c1Cl
InChIInChI=1S/C21H28ClN5O2S/c1-12-5-4-6-14(15(12)22)30-16-18(24)25-20(26(3)19(16)28)27-9-7-21(8-10-27)11-29-13(2)17(21)23/h4-6,13,17H,7-11,23-24H2,1-3H3/t13-,17+/m0/s1
InChIKeyKCZZTNALHRYCJL-SUMWQHHRSA-N
XLogP2.81
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.01
LogP ≤ 52.81
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]-5-(2-chloro-3-methylphenyl)sulfanyl-3-methylpyrimidin-4-one with MolForge

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Related Compounds

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-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 155002575
6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 135230949
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
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-(2,3-dichlorophenyl)sulfanyl-3-methyl-2-piperazin-1-ylpyrimidin-4-one
CID 166465088
6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
CID 155002547
6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one
CID 146537294
8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743783
6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one
CID 159124868
6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one
CID 166465184
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

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]-5-(2-chloro-3-methylphenyl)sulfanyl-3-methylpyrimidin-4-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Sc2c(N)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c2=O)c1Cl.
What is the InChIKey of 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?
The InChIKey is KCZZTNALHRYCJL-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H28ClN5O2S/c1-12-5-4-6-14(15(12)22)30-16-18(24)25-20(26(3)19(16)28)27-9-7-21(8-10-27)11-29-13(2)17(21)23/h4-6,13,17H,7-11,23-24H2,1-3H3/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]-5-(2-chloro-3-methylphenyl)sulfanyl-3-methylpyrimidin-4-one?
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 has a molecular weight of 450.01 g/mol, XLogP of 2.81, 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]-5-(2-chloro-3-methylphenyl)sulfanyl-3-methylpyrimidin-4-one is sourced from PubChem (CID 159098812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).