(4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid

C15H23ClN4O3 — CID 154917831

IUPAC(4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid
SMILESCc1nc(N)nc(N2CCC[C@]3(CCC[C@H]3O)C2)c1Cl.O=CO
InChIInChI=1S/C14H21ClN4O.CH2O2/c1-9-11(15)12(18-13(16)17-9)19-7-3-6-14(8-19)5-2-4-10(14)20;2-1-3/h10,20H,2-8H2,1H3,(H2,16,17,18);1H,(H,2,3)/t10-,14-;/m1./s1
InChIKeyZJZXWDQEELMUEI-BWTUWSSMSA-N
MW342.83 g/mol
LogP1.85
Rot. Bonds1

About (4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid

(4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid (PubChem CID 154917831) has the molecular formula C15H23ClN4O3 and a molecular weight of 342.83 g/mol. Its IUPAC name is (4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid.

Molecular Properties

Compound Name(4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid
PubChem CID154917831
Molecular FormulaC15H23ClN4O3
Molecular Weight342.83 g/mol
Exact Mass342.15
IUPAC Name(4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid
SMILESCc1nc(N)nc(N2CCC[C@]3(CCC[C@H]3O)C2)c1Cl.O=CO
InChIInChI=1S/C14H21ClN4O.CH2O2/c1-9-11(15)12(18-13(16)17-9)19-7-3-6-14(8-19)5-2-4-10(14)20;2-1-3/h10,20H,2-8H2,1H3,(H2,16,17,18);1H,(H,2,3)/t10-,14-;/m1./s1
InChIKeyZJZXWDQEELMUEI-BWTUWSSMSA-N
XLogP1.85
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid?
The IUPAC name of (4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid (CID 154917831) is (4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid.
What is the SMILES notation for (4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid?
The canonical SMILES for (4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid is Cc1nc(N)nc(N2CCC[C@]3(CCC[C@H]3O)C2)c1Cl.O=CO.
What is the InChIKey of (4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid?
The InChIKey is ZJZXWDQEELMUEI-BWTUWSSMSA-N. The full InChI is InChI=1S/C14H21ClN4O.CH2O2/c1-9-11(15)12(18-13(16)17-9)19-7-3-6-14(8-19)5-2-4-10(14)20;2-1-3/h10,20H,2-8H2,1H3,(H2,16,17,18);1H,(H,2,3)/t10-,14-;/m1./s1.
What are the key properties of (4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid?
(4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid has a molecular weight of 342.83 g/mol, XLogP of 1.85, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-7-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol;formic acid is sourced from PubChem (CID 154917831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).