(2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid

C9H12FN3O2 — CID 120964282

IUPAC(2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid
SMILESCCc1ncnc(N[C@@H](C)C(=O)O)c1F
InChIInChI=1S/C9H12FN3O2/c1-3-6-7(10)8(12-4-11-6)13-5(2)9(14)15/h4-5H,3H2,1-2H3,(H,14,15)(H,11,12,13)/t5-/m0/s1
InChIKeyCBUQLKSSNNETAP-YFKPBYRVSA-N
MW213.21 g/mol
LogP1.06
Rot. Bonds4

About (2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid

(2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid (PubChem CID 120964282) has the molecular formula C9H12FN3O2 and a molecular weight of 213.21 g/mol. Its IUPAC name is (2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid
PubChem CID120964282
Molecular FormulaC9H12FN3O2
Molecular Weight213.21 g/mol
Exact Mass213.09
IUPAC Name(2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid
SMILESCCc1ncnc(N[C@@H](C)C(=O)O)c1F
InChIInChI=1S/C9H12FN3O2/c1-3-6-7(10)8(12-4-11-6)13-5(2)9(14)15/h4-5H,3H2,1-2H3,(H,14,15)(H,11,12,13)/t5-/m0/s1
InChIKeyCBUQLKSSNNETAP-YFKPBYRVSA-N
XLogP1.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanamide
CID 113344286
4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]pentan-1-ol
CID 103880365
2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]butan-1-ol
CID 103867388
(2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-(furan-2-ylmethyl)propanamide
CID 129471364
6-ethyl-5-fluoro-N-(2-methylpentan-3-yl)pyrimidin-4-amine
CID 103879965
3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 122061059
1-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-2-ol
CID 103880216
[1-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclopropyl]methanol
CID 103880437
2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid
CID 114045488
2-[(5,6-dimethylpyrimidin-4-yl)amino]propanoic acid
CID 83619941
6-ethyl-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-amine
CID 113344408
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine
CID 103879939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid (CID 120964282) is (2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid is CCc1ncnc(N[C@@H](C)C(=O)O)c1F.
What is the InChIKey of (2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid?
The InChIKey is CBUQLKSSNNETAP-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12FN3O2/c1-3-6-7(10)8(12-4-11-6)13-5(2)9(14)15/h4-5H,3H2,1-2H3,(H,14,15)(H,11,12,13)/t5-/m0/s1.
What are the key properties of (2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid?
(2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid has a molecular weight of 213.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 120964282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).