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

C16H24BrClN4O2 — CID 86695602

IUPACtert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(Nc2nc(Cl)ncc2Br)CCCCC1
InChIInChI=1S/C16H24BrClN4O2/c1-15(2,3)24-14(23)20-10-16(7-5-4-6-8-16)22-12-11(17)9-19-13(18)21-12/h9H,4-8,10H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyGPCHFSKUUKKXAN-UHFFFAOYSA-N
MW419.75 g/mol
LogP4.53
Rot. Bonds4

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

tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate (PubChem CID 86695602) has the molecular formula C16H24BrClN4O2 and a molecular weight of 419.75 g/mol. Its IUPAC name is tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate
PubChem CID86695602
Molecular FormulaC16H24BrClN4O2
Molecular Weight419.75 g/mol
Exact Mass418.08
IUPAC Nametert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(Nc2nc(Cl)ncc2Br)CCCCC1
InChIInChI=1S/C16H24BrClN4O2/c1-15(2,3)24-14(23)20-10-16(7-5-4-6-8-16)22-12-11(17)9-19-13(18)21-12/h9H,4-8,10H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyGPCHFSKUUKKXAN-UHFFFAOYSA-N
XLogP4.53
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.75
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate (CID 86695602) is tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(Nc2nc(Cl)ncc2Br)CCCCC1.
What is the InChIKey of tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate?
The InChIKey is GPCHFSKUUKKXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN4O2/c1-15(2,3)24-14(23)20-10-16(7-5-4-6-8-16)22-12-11(17)9-19-13(18)21-12/h9H,4-8,10H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate?
tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate has a molecular weight of 419.75 g/mol, XLogP of 4.53, 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]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 86695602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).