3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid

C19H23N3O4 — CID 137031899

IUPAC3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H23N3O4/c1-11-14(16(24)22-18(21-11)19(2,3)4)15(23)20-9-8-12-6-5-7-13(10-12)17(25)26/h5-7,10H,8-9H2,1-4H3,(H,20,23)(H,25,26)(H,21,22,24)
InChIKeyRXAKYNCQEUQXNI-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.05
Rot. Bonds5

About 3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid

3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid (PubChem CID 137031899) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid
PubChem CID137031899
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H23N3O4/c1-11-14(16(24)22-18(21-11)19(2,3)4)15(23)20-9-8-12-6-5-7-13(10-12)17(25)26/h5-7,10H,8-9H2,1-4H3,(H,20,23)(H,25,26)(H,21,22,24)
InChIKeyRXAKYNCQEUQXNI-UHFFFAOYSA-N
XLogP2.05
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid with MolForge

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Related Compounds

2-tert-butyl-N-[(3R)-3-hydroxy-3-phenylpropyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136837256
2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136926812
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
N-(3-aminopropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 137052613
3-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]ethyl]benzoic acid
CID 63793346
3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid
CID 114786014
3-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 55235306
3-[2-[(4-methylthiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 75356313
3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid
CID 63794751
3-[2-[(4-methoxy-3,5-dimethylbenzoyl)amino]ethyl]benzoic acid
CID 120689485
3-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 63795456
3-[2-[(2-methylfuran-3-carbonyl)amino]ethyl]benzoic acid
CID 63793514

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid (CID 137031899) is 3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is RXAKYNCQEUQXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-11-14(16(24)22-18(21-11)19(2,3)4)15(23)20-9-8-12-6-5-7-13(10-12)17(25)26/h5-7,10H,8-9H2,1-4H3,(H,20,23)(H,25,26)(H,21,22,24).
What are the key properties of 3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid?
3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 137031899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).