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

C24H26N4O4 — CID 145024655

IUPAC3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESCc1nc(-c2ccc(N)cc2NC(=O)C(C)(C)C)cc(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C24H26N4O4/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,13,25H2,1-4H3,(H,27,32)(H,30,31)
InChIKeySSKHOCFGUZHFRQ-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.53
Rot. Bonds5

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

3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid (PubChem CID 145024655) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
PubChem CID145024655
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESCc1nc(-c2ccc(N)cc2NC(=O)C(C)(C)C)cc(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C24H26N4O4/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,13,25H2,1-4H3,(H,27,32)(H,30,31)
InChIKeySSKHOCFGUZHFRQ-UHFFFAOYSA-N
XLogP3.53
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 129198162
N-[5-chloro-2-[1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 129198172
N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride
CID 134281144
3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949
3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid
CID 129198030
3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid
CID 129198033
3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895602
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid
CID 82359443
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
N-[3-[[4-(2-acetylphenyl)phenyl]methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-2,2-dimethylpropanamide
CID 1437852
3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 146562863

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid (CID 145024655) is 3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid is Cc1nc(-c2ccc(N)cc2NC(=O)C(C)(C)C)cc(=O)n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is SSKHOCFGUZHFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/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,13,25H2,1-4H3,(H,27,32)(H,30,31).
What are the key properties of 3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 434.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 145024655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).