5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid

C12H12FN3O3 — CID 114045496

IUPAC5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1ncnc(NCc2cc(C(=O)O)c(C)o2)c1F
InChIInChI=1S/C12H12FN3O3/c1-6-10(13)11(16-5-15-6)14-4-8-3-9(12(17)18)7(2)19-8/h3,5H,4H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeySRDKJPZHHQAEGY-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.14
Rot. Bonds4

About 5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 114045496) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID114045496
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1ncnc(NCc2cc(C(=O)O)c(C)o2)c1F
InChIInChI=1S/C12H12FN3O3/c1-6-10(13)11(16-5-15-6)14-4-8-3-9(12(17)18)7(2)19-8/h3,5H,4H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeySRDKJPZHHQAEGY-UHFFFAOYSA-N
XLogP2.14
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[[(3-methylpyrazin-2-yl)amino]methyl]furan-3-carboxylic acid
CID 83063021
2-methyl-5-[[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]methyl]furan-3-carboxylic acid
CID 102685941
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 80508614
2-methyl-5-[[(6-methylpyridazin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 114989475
5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103266448
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
2-methyl-5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]furan-3-carboxylic acid
CID 103079275
2-methyl-5-[[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)amino]methyl]furan-3-carboxylic acid
CID 61024854
2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103230898
2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid
CID 61023801

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 114045496) is 5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1ncnc(NCc2cc(C(=O)O)c(C)o2)c1F.
What is the InChIKey of 5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is SRDKJPZHHQAEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-6-10(13)11(16-5-15-6)14-4-8-3-9(12(17)18)7(2)19-8/h3,5H,4H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 265.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 114045496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).