5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile

C11H15BrN4 — CID 69373656

IUPAC5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile
SMILESCC(C)(C)CCNc1nc(C#N)ncc1Br
InChIInChI=1S/C11H15BrN4/c1-11(2,3)4-5-14-10-8(12)7-15-9(6-13)16-10/h7H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyNEPSPGYRSPYKRH-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.96
Rot. Bonds3

About 5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile

5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile (PubChem CID 69373656) has the molecular formula C11H15BrN4 and a molecular weight of 283.17 g/mol. Its IUPAC name is 5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile
PubChem CID69373656
Molecular FormulaC11H15BrN4
Molecular Weight283.17 g/mol
Exact Mass282.05
IUPAC Name5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile
SMILESCC(C)(C)CCNc1nc(C#N)ncc1Br
InChIInChI=1S/C11H15BrN4/c1-11(2,3)4-5-14-10-8(12)7-15-9(6-13)16-10/h7H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyNEPSPGYRSPYKRH-UHFFFAOYSA-N
XLogP2.96
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile?
The IUPAC name of 5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile (CID 69373656) is 5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile is CC(C)(C)CCNc1nc(C#N)ncc1Br.
What is the InChIKey of 5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile?
The InChIKey is NEPSPGYRSPYKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4/c1-11(2,3)4-5-14-10-8(12)7-15-9(6-13)16-10/h7H,4-5H2,1-3H3,(H,14,15,16).
What are the key properties of 5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile?
5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile has a molecular weight of 283.17 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3,3-dimethylbutylamino)pyrimidine-2-carbonitrile is sourced from PubChem (CID 69373656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).