4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid

C19H21BrN4O5 — CID 175246840

IUPAC4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid
SMILESCOc1nc(CC(=O)Nc2ccc(C(=O)O)c(C)c2NCC2CCO2)ncc1Br
InChIInChI=1S/C19H21BrN4O5/c1-10-12(19(26)27)3-4-14(17(10)22-8-11-5-6-29-11)23-16(25)7-15-21-9-13(20)18(24-15)28-2/h3-4,9,11,22H,5-8H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyVZOYHTXQPORYRW-UHFFFAOYSA-N
MW465.30 g/mol
LogP2.64
Rot. Bonds8

About 4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid

4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid (PubChem CID 175246840) has the molecular formula C19H21BrN4O5 and a molecular weight of 465.30 g/mol. Its IUPAC name is 4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid
PubChem CID175246840
Molecular FormulaC19H21BrN4O5
Molecular Weight465.30 g/mol
Exact Mass464.07
IUPAC Name4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid
SMILESCOc1nc(CC(=O)Nc2ccc(C(=O)O)c(C)c2NCC2CCO2)ncc1Br
InChIInChI=1S/C19H21BrN4O5/c1-10-12(19(26)27)3-4-14(17(10)22-8-11-5-6-29-11)23-16(25)7-15-21-9-13(20)18(24-15)28-2/h3-4,9,11,22H,5-8H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyVZOYHTXQPORYRW-UHFFFAOYSA-N
XLogP2.64
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid with MolForge

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Related Compounds

2-(4-methoxyphenyl)-N-[5-(oxolan-2-ylmethylamino)-2-pyridinyl]acetamide
CID 113025395
4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 171472696
2-(4-methoxyphenyl)-N-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]acetamide
CID 113010614
4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid
CID 99738834
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
N-(4-bromo-2,3-dimethylphenyl)-2-(4-methoxyphenyl)acetamide
CID 891449
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
5-bromo-2-(oxolan-2-ylmethyl)pyrimidine-4-carboxylic acid
CID 106512153
3-methyl-N-[5-(oxolan-2-ylmethylamino)-2-pyridinyl]butanamide
CID 113025362
4-(oxolan-2-ylmethylamino)quinoline-3-carboxylic acid
CID 61339890
2-methyl-3-[(2-morpholin-2-ylacetyl)amino]benzoic acid
CID 66434366

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid (CID 175246840) is 4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid is COc1nc(CC(=O)Nc2ccc(C(=O)O)c(C)c2NCC2CCO2)ncc1Br.
What is the InChIKey of 4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid?
The InChIKey is VZOYHTXQPORYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O5/c1-10-12(19(26)27)3-4-14(17(10)22-8-11-5-6-29-11)23-16(25)7-15-21-9-13(20)18(24-15)28-2/h3-4,9,11,22H,5-8H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid?
4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid has a molecular weight of 465.30 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-bromo-4-methoxypyrimidin-2-yl)acetyl]amino]-2-methyl-3-(oxetan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 175246840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).