7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid

C26H23N5O4 — CID 19044780

IUPAC7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid
SMILESCCCCc1nc2cccc(C(=O)O)c2n1Cc1ccn2c(C(=O)O)c(-c3ccccc3)nc2n1
InChIInChI=1S/C26H23N5O4/c1-2-3-12-20-28-19-11-7-10-18(24(32)33)22(19)31(20)15-17-13-14-30-23(25(34)35)21(29-26(30)27-17)16-8-5-4-6-9-16/h4-11,13-14H,2-3,12,15H2,1H3,(H,32,33)(H,34,35)
InChIKeyNFFJKLKIAFVKEX-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.53
Rot. Bonds8

About 7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid

7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid (PubChem CID 19044780) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid
PubChem CID19044780
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid
SMILESCCCCc1nc2cccc(C(=O)O)c2n1Cc1ccn2c(C(=O)O)c(-c3ccccc3)nc2n1
InChIInChI=1S/C26H23N5O4/c1-2-3-12-20-28-19-11-7-10-18(24(32)33)22(19)31(20)15-17-13-14-30-23(25(34)35)21(29-26(30)27-17)16-8-5-4-6-9-16/h4-11,13-14H,2-3,12,15H2,1H3,(H,32,33)(H,34,35)
InChIKeyNFFJKLKIAFVKEX-UHFFFAOYSA-N
XLogP4.53
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid (CID 19044780) is 7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid is CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccn2c(C(=O)O)c(-c3ccccc3)nc2n1.
What is the InChIKey of 7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid?
The InChIKey is NFFJKLKIAFVKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-2-3-12-20-28-19-11-7-10-18(24(32)33)22(19)31(20)15-17-13-14-30-23(25(34)35)21(29-26(30)27-17)16-8-5-4-6-9-16/h4-11,13-14H,2-3,12,15H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid?
7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid has a molecular weight of 469.50 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-butyl-7-carboxybenzimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 19044780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).