tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate

C21H28ClFN4O2 — CID 86603289

IUPACtert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate
SMILESCCN(CCCNC(=O)OC(C)(C)C)Cc1cccc(-c2nc(Cl)ncc2F)c1
InChIInChI=1S/C21H28ClFN4O2/c1-5-27(11-7-10-24-20(28)29-21(2,3)4)14-15-8-6-9-16(12-15)18-17(23)13-25-19(22)26-18/h6,8-9,12-13H,5,7,10-11,14H2,1-4H3,(H,24,28)
InChIKeyKYYPOIYKHILQFA-UHFFFAOYSA-N
MW422.93 g/mol
LogP4.67
Rot. Bonds8

About tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate

tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate (PubChem CID 86603289) has the molecular formula C21H28ClFN4O2 and a molecular weight of 422.93 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate
PubChem CID86603289
Molecular FormulaC21H28ClFN4O2
Molecular Weight422.93 g/mol
Exact Mass422.19
IUPAC Nametert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate
SMILESCCN(CCCNC(=O)OC(C)(C)C)Cc1cccc(-c2nc(Cl)ncc2F)c1
InChIInChI=1S/C21H28ClFN4O2/c1-5-27(11-7-10-24-20(28)29-21(2,3)4)14-15-8-6-9-16(12-15)18-17(23)13-25-19(22)26-18/h6,8-9,12-13H,5,7,10-11,14H2,1-4H3,(H,24,28)
InChIKeyKYYPOIYKHILQFA-UHFFFAOYSA-N
XLogP4.67
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate 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 tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate (CID 86603289) is tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate is CCN(CCCNC(=O)OC(C)(C)C)Cc1cccc(-c2nc(Cl)ncc2F)c1.
What is the InChIKey of tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate?
The InChIKey is KYYPOIYKHILQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN4O2/c1-5-27(11-7-10-24-20(28)29-21(2,3)4)14-15-8-6-9-16(12-15)18-17(23)13-25-19(22)26-18/h6,8-9,12-13H,5,7,10-11,14H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate?
tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate has a molecular weight of 422.93 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-ethylamino]propyl]carbamate is sourced from PubChem (CID 86603289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).