3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid

C24H24ClN3O4 — CID 129198162

IUPAC3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2NC(=O)C(C)(C)C)cc(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C24H24ClN3O4/c1-14-26-20(18-9-8-17(25)11-19(18)27-23(32)24(2,3)4)12-21(29)28(14)13-15-6-5-7-16(10-15)22(30)31/h5-12H,13H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyXXNNEBDWHIMQAC-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.60
Rot. Bonds5

About 3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid

3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid (PubChem CID 129198162) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is 3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
PubChem CID129198162
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2NC(=O)C(C)(C)C)cc(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C24H24ClN3O4/c1-14-26-20(18-9-8-17(25)11-19(18)27-23(32)24(2,3)4)12-21(29)28(14)13-15-6-5-7-16(10-15)22(30)31/h5-12H,13H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyXXNNEBDWHIMQAC-UHFFFAOYSA-N
XLogP4.60
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid (CID 129198162) is 3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid is Cc1nc(-c2ccc(Cl)cc2NC(=O)C(C)(C)C)cc(=O)n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is XXNNEBDWHIMQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-14-26-20(18-9-8-17(25)11-19(18)27-23(32)24(2,3)4)12-21(29)28(14)13-15-6-5-7-16(10-15)22(30)31/h5-12H,13H2,1-4H3,(H,27,32)(H,30,31).
What are the key properties of 3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 453.93 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 129198162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).