4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid

C14H11N3O3 — CID 115148740

IUPAC4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(Nc2coc3ccccc23)n1
InChIInChI=1S/C14H11N3O3/c1-8-15-6-10(14(18)19)13(16-8)17-11-7-20-12-5-3-2-4-9(11)12/h2-7H,1H3,(H,18,19)(H,15,16,17)
InChIKeyFHRHMBJNQWVPJN-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.97
Rot. Bonds3

About 4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid

4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid (PubChem CID 115148740) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid
PubChem CID115148740
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(Nc2coc3ccccc23)n1
InChIInChI=1S/C14H11N3O3/c1-8-15-6-10(14(18)19)13(16-8)17-11-7-20-12-5-3-2-4-9(11)12/h2-7H,1H3,(H,18,19)(H,15,16,17)
InChIKeyFHRHMBJNQWVPJN-UHFFFAOYSA-N
XLogP2.97
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid (CID 115148740) is 4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid is Cc1ncc(C(=O)O)c(Nc2coc3ccccc23)n1.
What is the InChIKey of 4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid?
The InChIKey is FHRHMBJNQWVPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-8-15-6-10(14(18)19)13(16-8)17-11-7-20-12-5-3-2-4-9(11)12/h2-7H,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid?
4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 115148740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).