(4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C17H25N5O3 — CID 97204992

IUPAC(4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1cnc(N2CCC3(CC2)[C@@H](C(=O)O)CC(=O)N3C)nc1N(C)C
InChIInChI=1S/C17H25N5O3/c1-11-10-18-16(19-14(11)20(2)3)22-7-5-17(6-8-22)12(15(24)25)9-13(23)21(17)4/h10,12H,5-9H2,1-4H3,(H,24,25)/t12-/m1/s1
InChIKeyXVGZZDWQUNDFBS-GFCCVEGCSA-N
MW347.42 g/mol
LogP0.75
Rot. Bonds3

About (4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97204992) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID97204992
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name(4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1cnc(N2CCC3(CC2)[C@@H](C(=O)O)CC(=O)N3C)nc1N(C)C
InChIInChI=1S/C17H25N5O3/c1-11-10-18-16(19-14(11)20(2)3)22-7-5-17(6-8-22)12(15(24)25)9-13(23)21(17)4/h10,12H,5-9H2,1-4H3,(H,24,25)/t12-/m1/s1
InChIKeyXVGZZDWQUNDFBS-GFCCVEGCSA-N
XLogP0.75
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97204992) is (4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is Cc1cnc(N2CCC3(CC2)[C@@H](C(=O)O)CC(=O)N3C)nc1N(C)C.
What is the InChIKey of (4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is XVGZZDWQUNDFBS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-11-10-18-16(19-14(11)20(2)3)22-7-5-17(6-8-22)12(15(24)25)9-13(23)21(17)4/h10,12H,5-9H2,1-4H3,(H,24,25)/t12-/m1/s1.
What are the key properties of (4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
(4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97204992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).