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

C32H34N2O4 — CID 10459016

IUPAC2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCC1=NC(c2ccccc2)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H34N2O4/c1-4-6-16-28-33-30(25-12-8-7-9-13-25)29(32(37)38-5-2)22(3)34(28)21-23-17-19-24(20-18-23)26-14-10-11-15-27(26)31(35)36/h7-15,17-20,22H,4-6,16,21H2,1-3H3,(H,35,36)
InChIKeyXFLHXDDFBMSVHA-UHFFFAOYSA-N
MW510.63 g/mol
LogP6.82
Rot. Bonds10

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

2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid (PubChem CID 10459016) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid
PubChem CID10459016
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCC1=NC(c2ccccc2)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H34N2O4/c1-4-6-16-28-33-30(25-12-8-7-9-13-25)29(32(37)38-5-2)22(3)34(28)21-23-17-19-24(20-18-23)26-14-10-11-15-27(26)31(35)36/h7-15,17-20,22H,4-6,16,21H2,1-3H3,(H,35,36)
InChIKeyXFLHXDDFBMSVHA-UHFFFAOYSA-N
XLogP6.82
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.82
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-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid (CID 10459016) is 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid is CCCCC1=NC(c2ccccc2)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is XFLHXDDFBMSVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-4-6-16-28-33-30(25-12-8-7-9-13-25)29(32(37)38-5-2)22(3)34(28)21-23-17-19-24(20-18-23)26-14-10-11-15-27(26)31(35)36/h7-15,17-20,22H,4-6,16,21H2,1-3H3,(H,35,36).
What are the key properties of 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 510.63 g/mol, XLogP of 6.82, 10 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-methyl-6-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10459016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).