2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid

C11H13FN6O3 — CID 137341355

IUPAC2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCOc1nc(NC(C)c2n[nH]c(CC(=O)O)n2)ncc1F
InChIInChI=1S/C11H13FN6O3/c1-5(9-15-7(17-18-9)3-8(19)20)14-11-13-4-6(12)10(16-11)21-2/h4-5H,3H2,1-2H3,(H,19,20)(H,13,14,16)(H,15,17,18)
InChIKeyWKIFUQLKDKHIND-UHFFFAOYSA-N
MW296.26 g/mol
LogP0.54
Rot. Bonds6

About 2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid

2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid (PubChem CID 137341355) has the molecular formula C11H13FN6O3 and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid
PubChem CID137341355
Molecular FormulaC11H13FN6O3
Molecular Weight296.26 g/mol
Exact Mass296.10
IUPAC Name2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCOc1nc(NC(C)c2n[nH]c(CC(=O)O)n2)ncc1F
InChIInChI=1S/C11H13FN6O3/c1-5(9-15-7(17-18-9)3-8(19)20)14-11-13-4-6(12)10(16-11)21-2/h4-5H,3H2,1-2H3,(H,19,20)(H,13,14,16)(H,15,17,18)
InChIKeyWKIFUQLKDKHIND-UHFFFAOYSA-N
XLogP0.54
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid with MolForge

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Related Compounds

2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 17028193
(2S)-2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-phenylmethoxypropanoic acid
CID 137337726
ethyl 2-[3-[1-[(5-methoxy-2-methylpyridine-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetate
CID 154568339
5-fluoro-4-methoxy-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-amine
CID 135109642
5-fluoro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)propyl]pyrimidin-2-amine
CID 137344237
(2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid
CID 122049940
2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid
CID 126425392
(2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid
CID 137345687
5-fluoro-4-methoxy-N-phenylpyrimidin-2-amine
CID 121221051
2-[2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 137342477
N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine
CID 137336755
2-[1-(4-fluorophenyl)ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83181525

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid (CID 137341355) is 2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid is COc1nc(NC(C)c2n[nH]c(CC(=O)O)n2)ncc1F.
What is the InChIKey of 2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid?
The InChIKey is WKIFUQLKDKHIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN6O3/c1-5(9-15-7(17-18-9)3-8(19)20)14-11-13-4-6(12)10(16-11)21-2/h4-5H,3H2,1-2H3,(H,19,20)(H,13,14,16)(H,15,17,18).
What are the key properties of 2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid?
2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid has a molecular weight of 296.26 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid is sourced from PubChem (CID 137341355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).