2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid

C14H14BrN3O3 — CID 115974233

IUPAC2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid
SMILESCC(C)Oc1ccnc(Nc2ccc(Br)c(C(=O)O)c2)n1
InChIInChI=1S/C14H14BrN3O3/c1-8(2)21-12-5-6-16-14(18-12)17-9-3-4-11(15)10(7-9)13(19)20/h3-8H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyCOEVGOXGVVCHCI-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.47
Rot. Bonds5

About 2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid

2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid (PubChem CID 115974233) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid
PubChem CID115974233
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid
SMILESCC(C)Oc1ccnc(Nc2ccc(Br)c(C(=O)O)c2)n1
InChIInChI=1S/C14H14BrN3O3/c1-8(2)21-12-5-6-16-14(18-12)17-9-3-4-11(15)10(7-9)13(19)20/h3-8H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyCOEVGOXGVVCHCI-UHFFFAOYSA-N
XLogP3.47
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid
CID 115974029
2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
CID 107543129
2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 115296111
2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid
CID 115974108
2-methyl-3-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
CID 112636067
2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid
CID 105362170
4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid
CID 43378936
N-(1-methylpyrazol-4-yl)-4-propan-2-yloxypyrimidin-2-amine
CID 112636750
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-methyl-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanamide
CID 112637058
2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83184960
3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
CID 112636247

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid (CID 115974233) is 2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid is CC(C)Oc1ccnc(Nc2ccc(Br)c(C(=O)O)c2)n1.
What is the InChIKey of 2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid?
The InChIKey is COEVGOXGVVCHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-8(2)21-12-5-6-16-14(18-12)17-9-3-4-11(15)10(7-9)13(19)20/h3-8H,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid?
2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid has a molecular weight of 352.19 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 115974233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).