5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide

C11H13BrN4O — CID 100742793

IUPAC5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide
SMILESCCN(C[C@H](C)C#N)C(=O)c1ncncc1Br
InChIInChI=1S/C11H13BrN4O/c1-3-16(6-8(2)4-13)11(17)10-9(12)5-14-7-15-10/h5,7-8H,3,6H2,1-2H3/t8-/m1/s1
InChIKeyBDAJNLSXYKUYEF-MRVPVSSYSA-N
MW297.16 g/mol
LogP1.86
Rot. Bonds4

About 5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide

5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide (PubChem CID 100742793) has the molecular formula C11H13BrN4O and a molecular weight of 297.16 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide
PubChem CID100742793
Molecular FormulaC11H13BrN4O
Molecular Weight297.16 g/mol
Exact Mass296.03
IUPAC Name5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide
SMILESCCN(C[C@H](C)C#N)C(=O)c1ncncc1Br
InChIInChI=1S/C11H13BrN4O/c1-3-16(6-8(2)4-13)11(17)10-9(12)5-14-7-15-10/h5,7-8H,3,6H2,1-2H3/t8-/m1/s1
InChIKeyBDAJNLSXYKUYEF-MRVPVSSYSA-N
XLogP1.86
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide (CID 100742793) is 5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide is CCN(C[C@H](C)C#N)C(=O)c1ncncc1Br.
What is the InChIKey of 5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide?
The InChIKey is BDAJNLSXYKUYEF-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13BrN4O/c1-3-16(6-8(2)4-13)11(17)10-9(12)5-14-7-15-10/h5,7-8H,3,6H2,1-2H3/t8-/m1/s1.
What are the key properties of 5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide?
5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide has a molecular weight of 297.16 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide is sourced from PubChem (CID 100742793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).