3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid

C10H14FN3O3 — CID 122061059

IUPAC3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCCc1ncnc(NCC(C)(O)C(=O)O)c1F
InChIInChI=1S/C10H14FN3O3/c1-3-6-7(11)8(14-5-13-6)12-4-10(2,17)9(15)16/h5,17H,3-4H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyDXMLOCYPIQPTAG-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.43
Rot. Bonds5

About 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid

3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122061059) has the molecular formula C10H14FN3O3 and a molecular weight of 243.24 g/mol. Its IUPAC name is 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122061059
Molecular FormulaC10H14FN3O3
Molecular Weight243.24 g/mol
Exact Mass243.10
IUPAC Name3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCCc1ncnc(NCC(C)(O)C(=O)O)c1F
InChIInChI=1S/C10H14FN3O3/c1-3-6-7(11)8(14-5-13-6)12-4-10(2,17)9(15)16/h5,17H,3-4H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyDXMLOCYPIQPTAG-UHFFFAOYSA-N
XLogP0.43
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(6-Ethyl-5-fluoropyrimidin-4-yl)amino]methyl]pentan-3-ol
CID 103867502
1-[[(6-Ethyl-5-fluoropyrimidin-4-yl)amino]methyl]cyclobutan-1-ol
CID 103867516
1-[(6-Ethyl-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol
CID 103867520
Methyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoate
CID 103879743
Ethyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoate
CID 103879986
1-[(6-Ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol
CID 103880048
1-[(6-Ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 103880070
Methyl 2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-3-hydroxypropanoate
CID 103880097
1-[(6-Ethyl-5-fluoropyrimidin-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 103880128
1-[(6-Ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentan-2-ol
CID 103880137
Methyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate
CID 103880338
3-[(6-Ethyl-5-fluoropyrimidin-4-yl)amino]propane-1,2-diol
CID 103880399

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid (CID 122061059) is 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid is CCc1ncnc(NCC(C)(O)C(=O)O)c1F.
What is the InChIKey of 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is DXMLOCYPIQPTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O3/c1-3-6-7(11)8(14-5-13-6)12-4-10(2,17)9(15)16/h5,17H,3-4H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid?
3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 243.24 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122061059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).