ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate

C21H25ClN4O2 — CID 130256095

IUPACethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(C)c(Cl)c1
InChIInChI=1S/C21H25ClN4O2/c1-3-28-19(27)16-12-24-20(26-9-8-21(13-26)6-7-21)25-18(16)23-11-15-5-4-14(2)17(22)10-15/h4-5,10,12H,3,6-9,11,13H2,1-2H3,(H,23,24,25)
InChIKeyAWFWPYLQCQMXHD-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.22
Rot. Bonds6

About ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate

ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate (PubChem CID 130256095) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate
PubChem CID130256095
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Nameethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(C)c(Cl)c1
InChIInChI=1S/C21H25ClN4O2/c1-3-28-19(27)16-12-24-20(26-9-8-21(13-26)6-7-21)25-18(16)23-11-15-5-4-14(2)17(22)10-15/h4-5,10,12H,3,6-9,11,13H2,1-2H3,(H,23,24,25)
InChIKeyAWFWPYLQCQMXHD-UHFFFAOYSA-N
XLogP4.22
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate (CID 130256095) is ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(C)c(Cl)c1.
What is the InChIKey of ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate?
The InChIKey is AWFWPYLQCQMXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-3-28-19(27)16-12-24-20(26-9-8-21(13-26)6-7-21)25-18(16)23-11-15-5-4-14(2)17(22)10-15/h4-5,10,12H,3,6-9,11,13H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate?
ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate has a molecular weight of 400.91 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 130256095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).