[1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate

C12H14BrN5O2 — CID 175261331

IUPAC[1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate
SMILESCc1nc(N2CCC(OC(N)=O)CC2)nc(C#N)c1Br
InChIInChI=1S/C12H14BrN5O2/c1-7-10(13)9(6-14)17-12(16-7)18-4-2-8(3-5-18)20-11(15)19/h8H,2-5H2,1H3,(H2,15,19)
InChIKeyDBPOTIKMUQKYCH-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.48
Rot. Bonds2

About [1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate

[1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate (PubChem CID 175261331) has the molecular formula C12H14BrN5O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is [1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate
PubChem CID175261331
Molecular FormulaC12H14BrN5O2
Molecular Weight340.18 g/mol
Exact Mass339.03
IUPAC Name[1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate
SMILESCc1nc(N2CCC(OC(N)=O)CC2)nc(C#N)c1Br
InChIInChI=1S/C12H14BrN5O2/c1-7-10(13)9(6-14)17-12(16-7)18-4-2-8(3-5-18)20-11(15)19/h8H,2-5H2,1H3,(H2,15,19)
InChIKeyDBPOTIKMUQKYCH-UHFFFAOYSA-N
XLogP1.48
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate?
The IUPAC name of [1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate (CID 175261331) is [1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate.
What is the SMILES notation for [1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate?
The canonical SMILES for [1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate is Cc1nc(N2CCC(OC(N)=O)CC2)nc(C#N)c1Br.
What is the InChIKey of [1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate?
The InChIKey is DBPOTIKMUQKYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2/c1-7-10(13)9(6-14)17-12(16-7)18-4-2-8(3-5-18)20-11(15)19/h8H,2-5H2,1H3,(H2,15,19).
What are the key properties of [1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate?
[1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate has a molecular weight of 340.18 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate is sourced from PubChem (CID 175261331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).