6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one

C21H25F3N4OS — CID 145210112

IUPAC6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one
SMILESCn1c(N2CCC3(CCCC3)CC2)nc(N)c(-c2ccc(SC(F)(F)F)cc2)c1=O
InChIInChI=1S/C21H25F3N4OS/c1-27-18(29)16(14-4-6-15(7-5-14)30-21(22,23)24)17(25)26-19(27)28-12-10-20(11-13-28)8-2-3-9-20/h4-7H,2-3,8-13,25H2,1H3
InChIKeyFYMJNRCUHLNEPE-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.80
Rot. Bonds3

About 6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one

6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one (PubChem CID 145210112) has the molecular formula C21H25F3N4OS and a molecular weight of 438.52 g/mol. Its IUPAC name is 6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one
PubChem CID145210112
Molecular FormulaC21H25F3N4OS
Molecular Weight438.52 g/mol
Exact Mass438.17
IUPAC Name6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one
SMILESCn1c(N2CCC3(CCCC3)CC2)nc(N)c(-c2ccc(SC(F)(F)F)cc2)c1=O
InChIInChI=1S/C21H25F3N4OS/c1-27-18(29)16(14-4-6-15(7-5-14)30-21(22,23)24)17(25)26-19(27)28-12-10-20(11-13-28)8-2-3-9-20/h4-7H,2-3,8-13,25H2,1H3
InChIKeyFYMJNRCUHLNEPE-UHFFFAOYSA-N
XLogP4.80
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one
CID 159276312
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-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-(8-azaspiro[4.5]decan-8-yl)-5-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
CID 145210053
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-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one
CID 159329950
6-amino-5-(2-chlorophenyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 145210047
6-amino-2-(4,4-dimethylpiperidin-1-yl)-5-iodo-3-methylpyrimidin-4-one
CID 175053872
6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 145210095
N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide
CID 167294569

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one?
The IUPAC name of 6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one (CID 145210112) is 6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one is Cn1c(N2CCC3(CCCC3)CC2)nc(N)c(-c2ccc(SC(F)(F)F)cc2)c1=O.
What is the InChIKey of 6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one?
The InChIKey is FYMJNRCUHLNEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4OS/c1-27-18(29)16(14-4-6-15(7-5-14)30-21(22,23)24)17(25)26-19(27)28-12-10-20(11-13-28)8-2-3-9-20/h4-7H,2-3,8-13,25H2,1H3.
What are the key properties of 6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one?
6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one has a molecular weight of 438.52 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 145210112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).