5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide

C9H9BrN4O — CID 130174775

IUPAC5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide
SMILESCC(CC#N)NC(=O)c1ncncc1Br
InChIInChI=1S/C9H9BrN4O/c1-6(2-3-11)14-9(15)8-7(10)4-12-5-13-8/h4-6H,2H2,1H3,(H,14,15)
InChIKeyLWYDSFNETQZCDS-UHFFFAOYSA-N
MW269.10 g/mol
LogP1.27
Rot. Bonds3

About 5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide

5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide (PubChem CID 130174775) has the molecular formula C9H9BrN4O and a molecular weight of 269.10 g/mol. Its IUPAC name is 5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide
PubChem CID130174775
Molecular FormulaC9H9BrN4O
Molecular Weight269.10 g/mol
Exact Mass268.00
IUPAC Name5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide
SMILESCC(CC#N)NC(=O)c1ncncc1Br
InChIInChI=1S/C9H9BrN4O/c1-6(2-3-11)14-9(15)8-7(10)4-12-5-13-8/h4-6H,2H2,1H3,(H,14,15)
InChIKeyLWYDSFNETQZCDS-UHFFFAOYSA-N
XLogP1.27
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(1-cyclopropylethyl)pyrimidine-4-carboxamide
CID 130174766
5-bromo-N-(1-bromo-2-methylpropan-2-yl)pyrimidine-4-carboxamide
CID 130565372
4-bromo-N-(1-cyanopropan-2-yl)-3-hydroxybenzamide
CID 103872840
4-chloro-N-(1-cyanopropan-2-yl)pyridine-3-carboxamide
CID 81226543
N-(1-cyanopropan-2-yl)pyridine-2-carboxamide
CID 62090992
2-bromo-N-(1-cyanopropan-2-yl)-6-fluorobenzamide
CID 115678854
5-bromopyrimidine-4-carboxylic acid
CID 21329200
3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide
CID 99605664
3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide
CID 62091701
5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide
CID 102563882
5-bromo-N-(1-cyanopropan-2-yl)-2-fluorobenzamide
CID 55135191
N-[(2R)-1-cyanopropan-2-yl]acetamide
CID 55299754

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide (CID 130174775) is 5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide is CC(CC#N)NC(=O)c1ncncc1Br.
What is the InChIKey of 5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide?
The InChIKey is LWYDSFNETQZCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O/c1-6(2-3-11)14-9(15)8-7(10)4-12-5-13-8/h4-6H,2H2,1H3,(H,14,15).
What are the key properties of 5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide?
5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide has a molecular weight of 269.10 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-cyanopropan-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 130174775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).