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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Related Compounds

[4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
CID 144722630
disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite
CID 144722612
ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
CID 159079407
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 157108383
disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate
CID 86272889
ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
CID 118313623
ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate
CID 58863327
ethyl 6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 22025937
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;formaldehyde
CID 158877926
ethyl 4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 118313610
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 118313666
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
CID 71251646

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).