2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde

C6H5ClFN3O — CID 144524203

IUPAC2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde
SMILESO=CCNc1nc(Cl)ncc1F
InChIInChI=1S/C6H5ClFN3O/c7-6-10-3-4(8)5(11-6)9-1-2-12/h2-3H,1H2,(H,9,10,11)
InChIKeyQYBTWIBLVCDHOD-UHFFFAOYSA-N
MW189.58 g/mol
LogP0.88
Rot. Bonds3

About 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde

2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde (PubChem CID 144524203) has the molecular formula C6H5ClFN3O and a molecular weight of 189.58 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde
PubChem CID144524203
Molecular FormulaC6H5ClFN3O
Molecular Weight189.58 g/mol
Exact Mass189.01
IUPAC Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde
SMILESO=CCNc1nc(Cl)ncc1F
InChIInChI=1S/C6H5ClFN3O/c7-6-10-3-4(8)5(11-6)9-1-2-12/h2-3H,1H2,(H,9,10,11)
InChIKeyQYBTWIBLVCDHOD-UHFFFAOYSA-N
XLogP0.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.58
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-enyl-2-chloro-5-fluoropyrimidin-4-amine
CID 106196178
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal
CID 123367991
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanesulfonamide
CID 79080717
2-chloro-5-fluoro-N-(2-methoxyethyl)pyrimidin-4-amine
CID 79080884
2-chloro-5-fluoro-N-(2-methylprop-2-enyl)pyrimidin-4-amine
CID 106196739
2-chloro-5-fluoro-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine
CID 79081337
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89350737
2-chloro-5-fluoropyrimidine-4-carbaldehyde
CID 171934886
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate
CID 83203927
2-chloro-N-[2-(4-chlorophenyl)ethyl]-5-fluoropyrimidin-4-amine
CID 79081252
2-chloro-N-(cyclobutylmethyl)-5-fluoropyrimidin-4-amine
CID 79081830
N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 79081639

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde?
The IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde (CID 144524203) is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde.
What is the SMILES notation for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde?
The canonical SMILES for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde is O=CCNc1nc(Cl)ncc1F.
What is the InChIKey of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde?
The InChIKey is QYBTWIBLVCDHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClFN3O/c7-6-10-3-4(8)5(11-6)9-1-2-12/h2-3H,1H2,(H,9,10,11).
What are the key properties of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde?
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde has a molecular weight of 189.58 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde is sourced from PubChem (CID 144524203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).