ethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate

C17H24ClN3O3 — CID 156776387

IUPACethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(Cl)nc1NC1CCC2(CC1)COC2
InChIInChI=1S/C17H24ClN3O3/c1-3-12-13(15(22)24-4-2)14(21-16(18)20-12)19-11-5-7-17(8-6-11)9-23-10-17/h11H,3-10H2,1-2H3,(H,19,20,21)
InChIKeyWGABXHYAGZSKDF-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.24
Rot. Bonds5

About ethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate

ethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate (PubChem CID 156776387) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is ethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate
PubChem CID156776387
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Nameethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(Cl)nc1NC1CCC2(CC1)COC2
InChIInChI=1S/C17H24ClN3O3/c1-3-12-13(15(22)24-4-2)14(21-16(18)20-12)19-11-5-7-17(8-6-11)9-23-10-17/h11H,3-10H2,1-2H3,(H,19,20,21)
InChIKeyWGABXHYAGZSKDF-UHFFFAOYSA-N
XLogP3.24
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate (CID 156776387) is ethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate is CCOC(=O)c1c(CC)nc(Cl)nc1NC1CCC2(CC1)COC2.
What is the InChIKey of ethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate?
The InChIKey is WGABXHYAGZSKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-3-12-13(15(22)24-4-2)14(21-16(18)20-12)19-11-5-7-17(8-6-11)9-23-10-17/h11H,3-10H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate?
ethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-ethyl-6-(2-oxaspiro[3.5]nonan-7-ylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 156776387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).