tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate

C17H19ClFN3O2 — CID 118139670

IUPACtert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2nc(Cl)ncc2F)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H19ClFN3O2/c1-10-7-11(14-13(19)9-20-15(18)22-14)5-6-12(10)8-21-16(23)24-17(2,3)4/h5-7,9H,8H2,1-4H3,(H,21,23)
InChIKeyAQUSAADLLGFATG-UHFFFAOYSA-N
MW351.81 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate (PubChem CID 118139670) has the molecular formula C17H19ClFN3O2 and a molecular weight of 351.81 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate
PubChem CID118139670
Molecular FormulaC17H19ClFN3O2
Molecular Weight351.81 g/mol
Exact Mass351.11
IUPAC Nametert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2nc(Cl)ncc2F)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H19ClFN3O2/c1-10-7-11(14-13(19)9-20-15(18)22-14)5-6-12(10)8-21-16(23)24-17(2,3)4/h5-7,9H,8H2,1-4H3,(H,21,23)
InChIKeyAQUSAADLLGFATG-UHFFFAOYSA-N
XLogP4.27
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]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-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate (CID 118139670) is tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate is Cc1cc(-c2nc(Cl)ncc2F)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate?
The InChIKey is AQUSAADLLGFATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O2/c1-10-7-11(14-13(19)9-20-15(18)22-14)5-6-12(10)8-21-16(23)24-17(2,3)4/h5-7,9H,8H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate has a molecular weight of 351.81 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 118139670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).