7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid

C23H23N5O4S — CID 18963825

IUPAC7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid
SMILESCCCCc1nc(SC)c(C(=O)O)n1Cc1ccn2c(C(=O)O)c(-c3ccccc3)nc2n1
InChIInChI=1S/C23H23N5O4S/c1-3-4-10-16-25-20(33-2)19(22(31)32)28(16)13-15-11-12-27-18(21(29)30)17(26-23(27)24-15)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10,13H2,1-2H3,(H,29,30)(H,31,32)
InChIKeySWXNPMOQLCRUAO-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.10
Rot. Bonds9

About 7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid

7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid (PubChem CID 18963825) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid
PubChem CID18963825
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid
SMILESCCCCc1nc(SC)c(C(=O)O)n1Cc1ccn2c(C(=O)O)c(-c3ccccc3)nc2n1
InChIInChI=1S/C23H23N5O4S/c1-3-4-10-16-25-20(33-2)19(22(31)32)28(16)13-15-11-12-27-18(21(29)30)17(26-23(27)24-15)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10,13H2,1-2H3,(H,29,30)(H,31,32)
InChIKeySWXNPMOQLCRUAO-UHFFFAOYSA-N
XLogP4.10
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid (CID 18963825) is 7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid is CCCCc1nc(SC)c(C(=O)O)n1Cc1ccn2c(C(=O)O)c(-c3ccccc3)nc2n1.
What is the InChIKey of 7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid?
The InChIKey is SWXNPMOQLCRUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-3-4-10-16-25-20(33-2)19(22(31)32)28(16)13-15-11-12-27-18(21(29)30)17(26-23(27)24-15)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10,13H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid?
7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid has a molecular weight of 465.54 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-butyl-5-carboxy-4-methylsulfanylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 18963825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).