2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate

C16H24ClN3O2 — CID 142780477

IUPAC2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate
SMILESCCCCC(CC)COC(=O)c1nc(C2(N)CC2)ncc1Cl
InChIInChI=1S/C16H24ClN3O2/c1-3-5-6-11(4-2)10-22-14(21)13-12(17)9-19-15(20-13)16(18)7-8-16/h9,11H,3-8,10,18H2,1-2H3
InChIKeyHETCHNOENFYFHU-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.45
Rot. Bonds8

About 2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate

2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate (PubChem CID 142780477) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate
PubChem CID142780477
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate
SMILESCCCCC(CC)COC(=O)c1nc(C2(N)CC2)ncc1Cl
InChIInChI=1S/C16H24ClN3O2/c1-3-5-6-11(4-2)10-22-14(21)13-12(17)9-19-15(20-13)16(18)7-8-16/h9,11H,3-8,10,18H2,1-2H3
InChIKeyHETCHNOENFYFHU-UHFFFAOYSA-N
XLogP3.45
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate?
The IUPAC name of 2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate (CID 142780477) is 2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate.
What is the SMILES notation for 2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate?
The canonical SMILES for 2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate is CCCCC(CC)COC(=O)c1nc(C2(N)CC2)ncc1Cl.
What is the InChIKey of 2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate?
The InChIKey is HETCHNOENFYFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-3-5-6-11(4-2)10-22-14(21)13-12(17)9-19-15(20-13)16(18)7-8-16/h9,11H,3-8,10,18H2,1-2H3.
What are the key properties of 2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate?
2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate has a molecular weight of 325.84 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate is sourced from PubChem (CID 142780477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).