2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid

C27H32N2O4 — CID 10456328

IUPAC2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCC1=NC(C)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H32N2O4/c1-5-7-12-24-28-18(3)25(27(32)33-6-2)19(4)29(24)17-20-13-15-21(16-14-20)22-10-8-9-11-23(22)26(30)31/h8-11,13-16,19H,5-7,12,17H2,1-4H3,(H,30,31)
InChIKeyXVEBEOQWNQXWIV-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.68
Rot. Bonds9

About 2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid (PubChem CID 10456328) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid
PubChem CID10456328
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCC1=NC(C)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H32N2O4/c1-5-7-12-24-28-18(3)25(27(32)33-6-2)19(4)29(24)17-20-13-15-21(16-14-20)22-10-8-9-11-23(22)26(30)31/h8-11,13-16,19H,5-7,12,17H2,1-4H3,(H,30,31)
InChIKeyXVEBEOQWNQXWIV-UHFFFAOYSA-N
XLogP5.68
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.68
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-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid (CID 10456328) is 2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid is CCCCC1=NC(C)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is XVEBEOQWNQXWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-5-7-12-24-28-18(3)25(27(32)33-6-2)19(4)29(24)17-20-13-15-21(16-14-20)22-10-8-9-11-23(22)26(30)31/h8-11,13-16,19H,5-7,12,17H2,1-4H3,(H,30,31).
What are the key properties of 2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 448.56 g/mol, XLogP of 5.68, 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-5-ethoxycarbonyl-4,6-dimethyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10456328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).