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

C8H10ClFN3O2+ — CID 147473672

IUPAC[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium
SMILESCC(C)(Nc1nc(Cl)ncc1F)C(=O)[OH2+]
InChIInChI=1S/C8H9ClFN3O2/c1-8(2,6(14)15)13-5-4(10)3-11-7(9)12-5/h3H,1-2H3,(H,14,15)(H,11,12,13)/p+1
InChIKeyFCGQROGWKLYQHY-UHFFFAOYSA-O
MW234.64 g/mol
LogP0.71
Rot. Bonds3

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

[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium (PubChem CID 147473672) has the molecular formula C8H10ClFN3O2+ and a molecular weight of 234.64 g/mol. Its IUPAC name is [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium.

Molecular Properties

Compound Name[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium
PubChem CID147473672
Molecular FormulaC8H10ClFN3O2+
Molecular Weight234.64 g/mol
Exact Mass234.04
IUPAC Name[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium
SMILESCC(C)(Nc1nc(Cl)ncc1F)C(=O)[OH2+]
InChIInChI=1S/C8H9ClFN3O2/c1-8(2,6(14)15)13-5-4(10)3-11-7(9)12-5/h3H,1-2H3,(H,14,15)(H,11,12,13)/p+1
InChIKeyFCGQROGWKLYQHY-UHFFFAOYSA-O
XLogP0.71
TPSA77.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.64
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-5-fluoro-4-pyrimidyl)glycine
CID 91690988
N-(2-chloro-5-bromo-4-pyrimidyl)-dl-alanine
CID 23146234
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid
CID 66485417
Methyl 2-[(2-amino-5-fluoropyrimidin-4-yl)amino]acetate
CID 69059445
1-(2-Chloro-5-fluoropyrimidin-4-ylamino)-2-methylpropan-2-ol
CID 79075584
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-1-ol
CID 79081159
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]propan-1-ol
CID 79081341
(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid
CID 87343990
2-[(4-Chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 89350647
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89350712
Tert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate
CID 89350714
Tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate
CID 89350729

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium?
The IUPAC name of [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium (CID 147473672) is [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium.
What is the SMILES notation for [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium?
The canonical SMILES for [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium is CC(C)(Nc1nc(Cl)ncc1F)C(=O)[OH2+].
What is the InChIKey of [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium?
The InChIKey is FCGQROGWKLYQHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9ClFN3O2/c1-8(2,6(14)15)13-5-4(10)3-11-7(9)12-5/h3H,1-2H3,(H,14,15)(H,11,12,13)/p+1.
What are the key properties of [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium?
[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium has a molecular weight of 234.64 g/mol, XLogP of 0.71, 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]-2-methylpropanoyl]oxidanium is sourced from PubChem (CID 147473672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).