[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate

C11H14BrClN4O2 — CID 175010663

IUPAC[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate
SMILESNC(=O)OC1CCC(Nc2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C11H14BrClN4O2/c12-8-5-15-10(13)17-9(8)16-6-1-3-7(4-2-6)19-11(14)18/h5-7H,1-4H2,(H2,14,18)(H,15,16,17)
InChIKeyPIVBTELOPZHKPI-UHFFFAOYSA-N
MW349.62 g/mol
LogP2.71
Rot. Bonds3

About [4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate

[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate (PubChem CID 175010663) has the molecular formula C11H14BrClN4O2 and a molecular weight of 349.62 g/mol. Its IUPAC name is [4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate
PubChem CID175010663
Molecular FormulaC11H14BrClN4O2
Molecular Weight349.62 g/mol
Exact Mass348.00
IUPAC Name[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate
SMILESNC(=O)OC1CCC(Nc2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C11H14BrClN4O2/c12-8-5-15-10(13)17-9(8)16-6-1-3-7(4-2-6)19-11(14)18/h5-7H,1-4H2,(H2,14,18)(H,15,16,17)
InChIKeyPIVBTELOPZHKPI-UHFFFAOYSA-N
XLogP2.71
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.62
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate?
The IUPAC name of [4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate (CID 175010663) is [4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate.
What is the SMILES notation for [4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate?
The canonical SMILES for [4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate is NC(=O)OC1CCC(Nc2nc(Cl)ncc2Br)CC1.
What is the InChIKey of [4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate?
The InChIKey is PIVBTELOPZHKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN4O2/c12-8-5-15-10(13)17-9(8)16-6-1-3-7(4-2-6)19-11(14)18/h5-7H,1-4H2,(H2,14,18)(H,15,16,17).
What are the key properties of [4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate?
[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate has a molecular weight of 349.62 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl] carbamate is sourced from PubChem (CID 175010663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).