3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide

C13H22BrN5O — CID 80819829

IUPAC3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide
SMILESCCNc1ncc(Br)c(NCCC(=O)NC(C)CC)n1
InChIInChI=1S/C13H22BrN5O/c1-4-9(3)18-11(20)6-7-16-12-10(14)8-17-13(19-12)15-5-2/h8-9H,4-7H2,1-3H3,(H,18,20)(H2,15,16,17,19)
InChIKeyWPYJCTVASVLVOB-UHFFFAOYSA-N
MW344.26 g/mol
LogP2.39
Rot. Bonds8

About 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide

3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide (PubChem CID 80819829) has the molecular formula C13H22BrN5O and a molecular weight of 344.26 g/mol. Its IUPAC name is 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide
PubChem CID80819829
Molecular FormulaC13H22BrN5O
Molecular Weight344.26 g/mol
Exact Mass343.10
IUPAC Name3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide
SMILESCCNc1ncc(Br)c(NCCC(=O)NC(C)CC)n1
InChIInChI=1S/C13H22BrN5O/c1-4-9(3)18-11(20)6-7-16-12-10(14)8-17-13(19-12)15-5-2/h8-9H,4-7H2,1-3H3,(H,18,20)(H2,15,16,17,19)
InChIKeyWPYJCTVASVLVOB-UHFFFAOYSA-N
XLogP2.39
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butan-2-yl-3-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide
CID 80819644
3-[(5-bromopyrimidin-2-yl)amino]-N-butan-2-ylpropanamide
CID 63872452
N-butan-2-yl-3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanamide
CID 80819434
5-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]pentanamide
CID 114162870
2-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80779857
N-butan-2-yl-3-[(4-methylpyrimidin-2-yl)amino]propanamide
CID 55152673
3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide
CID 80819921
5-bromo-2-N-ethyl-4-N-(4-methylpentan-2-yl)pyrimidine-2,4-diamine
CID 80782949
N-butan-2-yl-3-[[6-(methylamino)-5-propylpyrimidin-4-yl]amino]propanamide
CID 80792142
N-butan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)amino]propanamide
CID 102750885
3-[[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-N-propylpropanamide
CID 80819584
5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80773193

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide (CID 80819829) is 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide is CCNc1ncc(Br)c(NCCC(=O)NC(C)CC)n1.
What is the InChIKey of 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide?
The InChIKey is WPYJCTVASVLVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN5O/c1-4-9(3)18-11(20)6-7-16-12-10(14)8-17-13(19-12)15-5-2/h8-9H,4-7H2,1-3H3,(H,18,20)(H2,15,16,17,19).
What are the key properties of 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide?
3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide has a molecular weight of 344.26 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 80819829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).