tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate

C15H22BrClN4O2 — CID 86695607

IUPACtert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(Nc2nc(Cl)ncc2Br)CCCC1
InChIInChI=1S/C15H22BrClN4O2/c1-14(2,3)23-13(22)19-9-15(6-4-5-7-15)21-11-10(16)8-18-12(17)20-11/h8H,4-7,9H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyPHGHAVJLXOYDFG-UHFFFAOYSA-N
MW405.72 g/mol
LogP4.14
Rot. Bonds4

About tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate

tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate (PubChem CID 86695607) has the molecular formula C15H22BrClN4O2 and a molecular weight of 405.72 g/mol. Its IUPAC name is tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate
PubChem CID86695607
Molecular FormulaC15H22BrClN4O2
Molecular Weight405.72 g/mol
Exact Mass404.06
IUPAC Nametert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(Nc2nc(Cl)ncc2Br)CCCC1
InChIInChI=1S/C15H22BrClN4O2/c1-14(2,3)23-13(22)19-9-15(6-4-5-7-15)21-11-10(16)8-18-12(17)20-11/h8H,4-7,9H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyPHGHAVJLXOYDFG-UHFFFAOYSA-N
XLogP4.14
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]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

Related Compounds

tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate
CID 67508268
(S)-[1-(5-bromopyrimidin-2-yl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester
CID 66854295
tert-butyl N-[[1-[(5-bromo-2-chloro-pyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate
CID 86695602
tert-butyl N-[[1-[(2-ethylpyrimidin-5-yl)methylamino]cyclopentyl]methyl]carbamate
CID 126815283
tert-butyl N-[[1-[[2-(dimethylamino)pyrimidin-5-yl]methylamino]cyclopentyl]methyl]carbamate
CID 126826981
{(R)-1-[(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-methyl]-propyl}-carbamic acid tert-butyl ester
CID 57898472
tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 57990330
{4-[(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-methyl]-cyclohexyl}-carbamic acid tert-butyl ester
CID 59845697
tert-Butyl (2-((2-chloro-5-fluoropyrimidin-4-yl)amino)ethyl)carbamate
CID 88852897
Tert-butyl 2-((2-chloro-5-fluoropyrimidin-4-ylamino)methyl)-pyrrolidine-1-carboxylate
CID 89188911
tert-butyl (2R)-2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 89648755
tert-butyl (2S)-2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 89649377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate (CID 86695607) is tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(Nc2nc(Cl)ncc2Br)CCCC1.
What is the InChIKey of tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate?
The InChIKey is PHGHAVJLXOYDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN4O2/c1-14(2,3)23-13(22)19-9-15(6-4-5-7-15)21-11-10(16)8-18-12(17)20-11/h8H,4-7,9H2,1-3H3,(H,19,22)(H,18,20,21).
What are the key properties of tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate?
tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate has a molecular weight of 405.72 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate is sourced from PubChem (CID 86695607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).