2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid

C18H23ClN4O4 — CID 167817741

IUPAC2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2nc(N3CCOCC3)ncc2Cl)CC12CCCC2
InChIInChI=1S/C18H23ClN4O4/c19-13-9-20-17(22-5-7-27-8-6-22)21-14(13)15(24)23-10-12(16(25)26)18(11-23)3-1-2-4-18/h9,12H,1-8,10-11H2,(H,25,26)
InChIKeyMAXMOLCWEHTUKT-UHFFFAOYSA-N
MW394.86 g/mol
LogP1.68
Rot. Bonds3

About 2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid

2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid (PubChem CID 167817741) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid
PubChem CID167817741
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC Name2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2nc(N3CCOCC3)ncc2Cl)CC12CCCC2
InChIInChI=1S/C18H23ClN4O4/c19-13-9-20-17(22-5-7-27-8-6-22)21-14(13)15(24)23-10-12(16(25)26)18(11-23)3-1-2-4-18/h9,12H,1-8,10-11H2,(H,25,26)
InChIKeyMAXMOLCWEHTUKT-UHFFFAOYSA-N
XLogP1.68
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid?
The IUPAC name of 2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid (CID 167817741) is 2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid?
The canonical SMILES for 2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid is O=C(O)C1CN(C(=O)c2nc(N3CCOCC3)ncc2Cl)CC12CCCC2.
What is the InChIKey of 2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid?
The InChIKey is MAXMOLCWEHTUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4/c19-13-9-20-17(22-5-7-27-8-6-22)21-14(13)15(24)23-10-12(16(25)26)18(11-23)3-1-2-4-18/h9,12H,1-8,10-11H2,(H,25,26).
What are the key properties of 2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid?
2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid has a molecular weight of 394.86 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-morpholin-4-ylpyrimidine-4-carbonyl)-2-azaspiro[4.4]nonane-4-carboxylic acid is sourced from PubChem (CID 167817741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).