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

C24H24N2O5 — CID 15295600

IUPAC2-[4-[(2-butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1ncc(C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H24N2O5/c1-3-4-9-21-25-14-20(24(30)31-2)22(27)26(21)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(28)29/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,28,29)
InChIKeyIRSRKRKGFACDHN-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.79
Rot. Bonds8

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

2-[4-[(2-butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 15295600) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[4-[(2-butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
PubChem CID15295600
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name2-[4-[(2-butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1ncc(C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H24N2O5/c1-3-4-9-21-25-14-20(24(30)31-2)22(27)26(21)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(28)29/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,28,29)
InChIKeyIRSRKRKGFACDHN-UHFFFAOYSA-N
XLogP3.79
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.79
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-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid (CID 15295600) is 2-[4-[(2-butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid is CCCCc1ncc(C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is IRSRKRKGFACDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-3-4-9-21-25-14-20(24(30)31-2)22(27)26(21)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(28)29/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[(2-butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 420.47 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 15295600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).