3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one

C21H24ClFN4O — CID 170235847

IUPAC3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
SMILESCCC1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(Cl)nc1C)C(=O)N2
InChIInChI=1S/C21H24ClFN4O/c1-3-20(15-5-4-6-16(23)11-15)7-9-21(10-8-20)13-27(19(28)26-21)17-12-24-18(22)25-14(17)2/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,26,28)
InChIKeyGRWDSQJICVFMDE-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.77
Rot. Bonds3

About 3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one

3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 170235847) has the molecular formula C21H24ClFN4O and a molecular weight of 402.90 g/mol. Its IUPAC name is 3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
PubChem CID170235847
Molecular FormulaC21H24ClFN4O
Molecular Weight402.90 g/mol
Exact Mass402.16
IUPAC Name3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
SMILESCCC1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(Cl)nc1C)C(=O)N2
InChIInChI=1S/C21H24ClFN4O/c1-3-20(15-5-4-6-16(23)11-15)7-9-21(10-8-20)13-27(19(28)26-21)17-12-24-18(22)25-14(17)2/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,26,28)
InChIKeyGRWDSQJICVFMDE-UHFFFAOYSA-N
XLogP4.77
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(dimethylamino)-3-(2-ethyl-4-methylpyrimidin-5-yl)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
CID 157131245
8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
CID 172991670
8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one
CID 155198397
8-(dimethylamino)-3-[5-(3-fluorooxetan-3-yl)-3-methylpyrazin-2-yl]-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
CID 172991669
3-(5-cyclopropyloxy-3-methyl-2-pyridinyl)-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
CID 172991650
8-(dimethylamino)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
CID 130201424
methyl 5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpyridine-2-carboxylate
CID 130201236
8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 130200930
8-(dimethylamino)-3-(2-fluorophenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130200962
6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole
CID 159887290
4-ethyl-4-(3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one
CID 114873166
2-chloro-4-[(3-fluorophenyl)methyl]-5-methylpyrimidine
CID 133188343

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one (CID 170235847) is 3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one is CCC1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(Cl)nc1C)C(=O)N2.
What is the InChIKey of 3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is GRWDSQJICVFMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O/c1-3-20(15-5-4-6-16(23)11-15)7-9-21(10-8-20)13-27(19(28)26-21)17-12-24-18(22)25-14(17)2/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,26,28).
What are the key properties of 3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one?
3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 402.90 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 170235847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).