2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid

C25H28N2O4 — CID 19781884

IUPAC2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid
SMILESCCCCc1nc(C)c(C)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C25H28N2O4/c1-4-5-11-22-26-18(3)17(2)24(28)27(22)16-19-12-14-21(15-13-19)31-23(25(29)30)20-9-7-6-8-10-20/h6-10,12-15,23H,4-5,11,16H2,1-3H3,(H,29,30)
InChIKeyXCCWNMBSQGMLTC-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.46
Rot. Bonds9

About 2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid

2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid (PubChem CID 19781884) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid
PubChem CID19781884
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid
SMILESCCCCc1nc(C)c(C)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C25H28N2O4/c1-4-5-11-22-26-18(3)17(2)24(28)27(22)16-19-12-14-21(15-13-19)31-23(25(29)30)20-9-7-6-8-10-20/h6-10,12-15,23H,4-5,11,16H2,1-3H3,(H,29,30)
InChIKeyXCCWNMBSQGMLTC-UHFFFAOYSA-N
XLogP4.46
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid (CID 19781884) is 2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid is CCCCc1nc(C)c(C)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid?
The InChIKey is XCCWNMBSQGMLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-4-5-11-22-26-18(3)17(2)24(28)27(22)16-19-12-14-21(15-13-19)31-23(25(29)30)20-9-7-6-8-10-20/h6-10,12-15,23H,4-5,11,16H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid?
2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid has a molecular weight of 420.51 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 19781884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).