6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one

C21H26ClF3N4O2 — CID 146364377

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1C1=C(Cl)C(C(F)(F)F)=CCC1
InChIInChI=1S/C21H26ClF3N4O2/c1-12-19(26)20(11-31-12)6-8-28(9-7-20)16-10-17(30)29(13(2)27-16)15-5-3-4-14(18(15)22)21(23,24)25/h4,10,12,19H,3,5-9,11,26H2,1-2H3/t12-,19+/m0/s1
InChIKeyWOMQVTGJYSOVTH-HXPMCKFVSA-N
MW458.91 g/mol
LogP3.57
Rot. Bonds2

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one (PubChem CID 146364377) has the molecular formula C21H26ClF3N4O2 and a molecular weight of 458.91 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one
PubChem CID146364377
Molecular FormulaC21H26ClF3N4O2
Molecular Weight458.91 g/mol
Exact Mass458.17
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1C1=C(Cl)C(C(F)(F)F)=CCC1
InChIInChI=1S/C21H26ClF3N4O2/c1-12-19(26)20(11-31-12)6-8-28(9-7-20)16-10-17(30)29(13(2)27-16)15-5-3-4-14(18(15)22)21(23,24)25/h4,10,12,19H,3,5-9,11,26H2,1-2H3/t12-,19+/m0/s1
InChIKeyWOMQVTGJYSOVTH-HXPMCKFVSA-N
XLogP3.57
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one (CID 146364377) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1C1=C(Cl)C(C(F)(F)F)=CCC1.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one?
The InChIKey is WOMQVTGJYSOVTH-HXPMCKFVSA-N. The full InChI is InChI=1S/C21H26ClF3N4O2/c1-12-19(26)20(11-31-12)6-8-28(9-7-20)16-10-17(30)29(13(2)27-16)15-5-3-4-14(18(15)22)21(23,24)25/h4,10,12,19H,3,5-9,11,26H2,1-2H3/t12-,19+/m0/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one has a molecular weight of 458.91 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 146364377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).