2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol

C9H12BrN3O — CID 115715080

IUPAC2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)c1ncncc1Br
InChIInChI=1S/C9H12BrN3O/c1-2-3-13(4-5-14)9-8(10)6-11-7-12-9/h2,6-7,14H,1,3-5H2
InChIKeyNFDMGJLVNFKVSN-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.22
Rot. Bonds5

About 2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol

2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol (PubChem CID 115715080) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol.

Molecular Properties

Compound Name2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol
PubChem CID115715080
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)c1ncncc1Br
InChIInChI=1S/C9H12BrN3O/c1-2-3-13(4-5-14)9-8(10)6-11-7-12-9/h2,6-7,14H,1,3-5H2
InChIKeyNFDMGJLVNFKVSN-UHFFFAOYSA-N
XLogP1.22
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromopyrimidin-4-yl)-ethylamino]ethanol
CID 66341302
2-[(5-bromopyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484495
2-[(5-bromo-4-methyl-2-pyridinyl)-prop-2-enylamino]ethanol
CID 75496488
2-[(3-bromo-4-methyl-2-pyridinyl)-prop-2-enylamino]ethanol
CID 106876373
2-[(5-iodopyrimidin-2-yl)-prop-2-enylamino]ethanol
CID 104843952
5-bromo-N-(2-chloroethyl)-N-ethylpyrimidin-4-amine
CID 66320500
2-[(5-methyl-2-pyridinyl)-prop-2-enylamino]ethanol
CID 115744703
3-bromo-5-methyl-N,N-bis(prop-2-enyl)pyridin-2-amine
CID 105367746
(1R)-1-[6-[2-hydroxyethyl(prop-2-enyl)amino]-3-pyridinyl]ethanol
CID 104869570
2-[2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl(prop-2-enyl)amino]ethanol
CID 106541610
5-[2-hydroxyethyl(prop-2-enyl)amino]pyridine-2-carbonitrile
CID 115744697
4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine
CID 67263065

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol?
The IUPAC name of 2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol (CID 115715080) is 2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol.
What is the SMILES notation for 2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol?
The canonical SMILES for 2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol is C=CCN(CCO)c1ncncc1Br.
What is the InChIKey of 2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol?
The InChIKey is NFDMGJLVNFKVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c1-2-3-13(4-5-14)9-8(10)6-11-7-12-9/h2,6-7,14H,1,3-5H2.
What are the key properties of 2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol?
2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol has a molecular weight of 258.12 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromopyrimidin-4-yl)-prop-2-enylamino]ethanol is sourced from PubChem (CID 115715080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).