5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid

C21H21N6O3+ — CID 172538431

IUPAC5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid
SMILESCc1cc(-c2cnc(NCc3cccc4c3CCO4)n3cc(C(=O)O)nc23)[n+](C)[nH]1
InChIInChI=1S/C21H20N6O3/c1-12-8-17(26(2)25-12)15-10-23-21(27-11-16(20(28)29)24-19(15)27)22-9-13-4-3-5-18-14(13)6-7-30-18/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,22,23,24,25,28,29)/p+1
InChIKeyOTDBLWBEWSEQBR-UHFFFAOYSA-O
MW405.44 g/mol
LogP2.10
Rot. Bonds5

About 5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid

5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid (PubChem CID 172538431) has the molecular formula C21H21N6O3+ and a molecular weight of 405.44 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid
PubChem CID172538431
Molecular FormulaC21H21N6O3+
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid
SMILESCc1cc(-c2cnc(NCc3cccc4c3CCO4)n3cc(C(=O)O)nc23)[n+](C)[nH]1
InChIInChI=1S/C21H20N6O3/c1-12-8-17(26(2)25-12)15-10-23-21(27-11-16(20(28)29)24-19(15)27)22-9-13-4-3-5-18-14(13)6-7-30-18/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,22,23,24,25,28,29)/p+1
InChIKeyOTDBLWBEWSEQBR-UHFFFAOYSA-O
XLogP2.10
TPSA108.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid (CID 172538431) is 5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid is Cc1cc(-c2cnc(NCc3cccc4c3CCO4)n3cc(C(=O)O)nc23)[n+](C)[nH]1.
What is the InChIKey of 5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid?
The InChIKey is OTDBLWBEWSEQBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N6O3/c1-12-8-17(26(2)25-12)15-10-23-21(27-11-16(20(28)29)24-19(15)27)22-9-13-4-3-5-18-14(13)6-7-30-18/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,22,23,24,25,28,29)/p+1.
What are the key properties of 5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid?
5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid has a molecular weight of 405.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-8-(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)imidazo[1,2-c]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 172538431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).