5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid

C17H13FN4O3 — CID 176698628

IUPAC5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid
SMILESCc1cnc(NCc2c(F)ccc3occc23)n2cc(C(=O)O)nc12
InChIInChI=1S/C17H13FN4O3/c1-9-6-19-17(22-8-13(16(23)24)21-15(9)22)20-7-11-10-4-5-25-14(10)3-2-12(11)18/h2-6,8H,7H2,1H3,(H,19,20)(H,23,24)
InChIKeyJYEWDKNDCRKEGY-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.23
Rot. Bonds4

About 5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid

5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid (PubChem CID 176698628) has the molecular formula C17H13FN4O3 and a molecular weight of 340.31 g/mol. Its IUPAC name is 5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid
PubChem CID176698628
Molecular FormulaC17H13FN4O3
Molecular Weight340.31 g/mol
Exact Mass340.10
IUPAC Name5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid
SMILESCc1cnc(NCc2c(F)ccc3occc23)n2cc(C(=O)O)nc12
InChIInChI=1S/C17H13FN4O3/c1-9-6-19-17(22-8-13(16(23)24)21-15(9)22)20-7-11-10-4-5-25-14(10)3-2-12(11)18/h2-6,8H,7H2,1H3,(H,19,20)(H,23,24)
InChIKeyJYEWDKNDCRKEGY-UHFFFAOYSA-N
XLogP3.23
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid (CID 176698628) is 5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid is Cc1cnc(NCc2c(F)ccc3occc23)n2cc(C(=O)O)nc12.
What is the InChIKey of 5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid?
The InChIKey is JYEWDKNDCRKEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3/c1-9-6-19-17(22-8-13(16(23)24)21-15(9)22)20-7-11-10-4-5-25-14(10)3-2-12(11)18/h2-6,8H,7H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid?
5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid has a molecular weight of 340.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-8-methylimidazo[1,2-c]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 176698628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).