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

C16H24ClN3O2 — CID 142780482

IUPACoctyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate
SMILESCCCCCCCCOC(=O)c1nc(C2(N)CC2)ncc1Cl
InChIInChI=1S/C16H24ClN3O2/c1-2-3-4-5-6-7-10-22-14(21)13-12(17)11-19-15(20-13)16(18)8-9-16/h11H,2-10,18H2,1H3
InChIKeyUOEIVNYFWPTWFO-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.60
Rot. Bonds9

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

octyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate (PubChem CID 142780482) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is octyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate.

Molecular Properties

Compound Nameoctyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate
PubChem CID142780482
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Nameoctyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate
SMILESCCCCCCCCOC(=O)c1nc(C2(N)CC2)ncc1Cl
InChIInChI=1S/C16H24ClN3O2/c1-2-3-4-5-6-7-10-22-14(21)13-12(17)11-19-15(20-13)16(18)8-9-16/h11H,2-10,18H2,1H3
InChIKeyUOEIVNYFWPTWFO-UHFFFAOYSA-N
XLogP3.60
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate?
The IUPAC name of octyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate (CID 142780482) is octyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate.
What is the SMILES notation for octyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate?
The canonical SMILES for octyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate is CCCCCCCCOC(=O)c1nc(C2(N)CC2)ncc1Cl.
What is the InChIKey of octyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate?
The InChIKey is UOEIVNYFWPTWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-2-3-4-5-6-7-10-22-14(21)13-12(17)11-19-15(20-13)16(18)8-9-16/h11H,2-10,18H2,1H3.
What are the key properties of octyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate?
octyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate has a molecular weight of 325.84 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate is sourced from PubChem (CID 142780482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).