tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate

C20H25ClFN5O2 — CID 58504513

IUPACtert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc(Cl)c(F)c3)nc(N)n2)C1
InChIInChI=1S/C20H25ClFN5O2/c1-20(2,3)29-19(28)24-13-5-4-8-27(11-13)17-10-16(25-18(23)26-17)12-6-7-14(21)15(22)9-12/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,28)(H2,23,25,26)
InChIKeyYXXUQHQTTJNVCD-UHFFFAOYSA-N
MW421.90 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 58504513) has the molecular formula C20H25ClFN5O2 and a molecular weight of 421.90 g/mol. Its IUPAC name is tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
PubChem CID58504513
Molecular FormulaC20H25ClFN5O2
Molecular Weight421.90 g/mol
Exact Mass421.17
IUPAC Nametert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc(Cl)c(F)c3)nc(N)n2)C1
InChIInChI=1S/C20H25ClFN5O2/c1-20(2,3)29-19(28)24-13-5-4-8-27(11-13)17-10-16(25-18(23)26-17)12-6-7-14(21)15(22)9-12/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,28)(H2,23,25,26)
InChIKeyYXXUQHQTTJNVCD-UHFFFAOYSA-N
XLogP4.01
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]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-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate (CID 58504513) is tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc(Cl)c(F)c3)nc(N)n2)C1.
What is the InChIKey of tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is YXXUQHQTTJNVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O2/c1-20(2,3)29-19(28)24-13-5-4-8-27(11-13)17-10-16(25-18(23)26-17)12-6-7-14(21)15(22)9-12/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,28)(H2,23,25,26).
What are the key properties of tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 421.90 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58504513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).