octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate

C16H24ClN3O2 — CID 142780479

IUPACoctan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate
SMILESCCCCCCC(C)OC(=O)c1nc(C2(N)CC2)ncc1Cl
InChIInChI=1S/C16H24ClN3O2/c1-3-4-5-6-7-11(2)22-14(21)13-12(17)10-19-15(20-13)16(18)8-9-16/h10-11H,3-9,18H2,1-2H3
InChIKeyWQTQPCFNTVVMNK-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.59
Rot. Bonds8

About octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate

octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate (PubChem CID 142780479) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate
PubChem CID142780479
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Nameoctan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate
SMILESCCCCCCC(C)OC(=O)c1nc(C2(N)CC2)ncc1Cl
InChIInChI=1S/C16H24ClN3O2/c1-3-4-5-6-7-11(2)22-14(21)13-12(17)10-19-15(20-13)16(18)8-9-16/h10-11H,3-9,18H2,1-2H3
InChIKeyWQTQPCFNTVVMNK-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate?
The IUPAC name of octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate (CID 142780479) is octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate.
What is the SMILES notation for octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate?
The canonical SMILES for octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate is CCCCCCC(C)OC(=O)c1nc(C2(N)CC2)ncc1Cl.
What is the InChIKey of octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate?
The InChIKey is WQTQPCFNTVVMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-3-4-5-6-7-11(2)22-14(21)13-12(17)10-19-15(20-13)16(18)8-9-16/h10-11H,3-9,18H2,1-2H3.
What are the key properties of octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate?
octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate has a molecular weight of 325.84 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-(1-aminocyclopropyl)-5-chloropyrimidine-4-carboxylate is sourced from PubChem (CID 142780479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).