(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride

C20H24ClFN4O2 — CID 72548576

IUPAC(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
SMILESCCOc1ccc(F)c(-c2ccnc([C@@H]3CC[C@]4(CCCNC4=O)N3)n2)c1.Cl
InChIInChI=1S/C20H23FN4O2.ClH/c1-2-27-13-4-5-15(21)14(12-13)16-7-11-22-18(24-16)17-6-9-20(25-17)8-3-10-23-19(20)26;/h4-5,7,11-12,17,25H,2-3,6,8-10H2,1H3,(H,23,26);1H/t17-,20-;/m0./s1
InChIKeyGJQPZMGCGNGDLZ-ZHXLSBKVSA-N
MW406.89 g/mol
LogP3.18
Rot. Bonds4

About (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride

(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride (PubChem CID 72548576) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride.

Molecular Properties

Compound Name(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
PubChem CID72548576
Molecular FormulaC20H24ClFN4O2
Molecular Weight406.89 g/mol
Exact Mass406.16
IUPAC Name(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
SMILESCCOc1ccc(F)c(-c2ccnc([C@@H]3CC[C@]4(CCCNC4=O)N3)n2)c1.Cl
InChIInChI=1S/C20H23FN4O2.ClH/c1-2-27-13-4-5-15(21)14(12-13)16-7-11-22-18(24-16)17-6-9-20(25-17)8-3-10-23-19(20)26;/h4-5,7,11-12,17,25H,2-3,6,8-10H2,1H3,(H,23,26);1H/t17-,20-;/m0./s1
InChIKeyGJQPZMGCGNGDLZ-ZHXLSBKVSA-N
XLogP3.18
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one
CID 118048807
(2S,8S)-2-[4-(5-ethoxy-2-fluorophenyl)-2-pyridinyl]-8-methyl-1,9-diazaspiro[4.5]decan-10-one
CID 118300580
(2S,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 72548571
(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293811
(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 118293835
(2S,5R)-2-[4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one
CID 118293837
(2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
CID 118293993
(2R,5S)-2-[4-(5-cyclopropyloxy-2-fluorophenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 118293899
(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118294024
(2R,5S)-2-[3-(2-fluorophenyl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 90016611
(2R,5S)-2-[4-(3-ethoxyphenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293879
(2R,5S)-2-[4-(4-ethoxyphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 118293927

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride?
The IUPAC name of (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride (CID 72548576) is (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride.
What is the SMILES notation for (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride?
The canonical SMILES for (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride is CCOc1ccc(F)c(-c2ccnc([C@@H]3CC[C@]4(CCCNC4=O)N3)n2)c1.Cl.
What is the InChIKey of (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride?
The InChIKey is GJQPZMGCGNGDLZ-ZHXLSBKVSA-N. The full InChI is InChI=1S/C20H23FN4O2.ClH/c1-2-27-13-4-5-15(21)14(12-13)16-7-11-22-18(24-16)17-6-9-20(25-17)8-3-10-23-19(20)26;/h4-5,7,11-12,17,25H,2-3,6,8-10H2,1H3,(H,23,26);1H/t17-,20-;/m0./s1.
What are the key properties of (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride?
(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride is sourced from PubChem (CID 72548576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).