2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid

C26H28N2O5 — CID 15295602

IUPAC2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(C(=O)OCC)c(C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H28N2O5/c1-4-6-11-22-27-23(26(32)33-5-2)17(3)24(29)28(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25(30)31/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,30,31)
InChIKeyHQOBJHGCGIFRAO-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.48
Rot. Bonds9

About 2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 15295602) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
PubChem CID15295602
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(C(=O)OCC)c(C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H28N2O5/c1-4-6-11-22-27-23(26(32)33-5-2)17(3)24(29)28(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25(30)31/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,30,31)
InChIKeyHQOBJHGCGIFRAO-UHFFFAOYSA-N
XLogP4.48
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid (CID 15295602) is 2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc(C(=O)OCC)c(C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is HQOBJHGCGIFRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-4-6-11-22-27-23(26(32)33-5-2)17(3)24(29)28(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25(30)31/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 448.52 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 15295602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).