4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid

C14H14BrN3O2 — CID 115148817

IUPAC4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(NCCc2cccc(Br)c2)n1
InChIInChI=1S/C14H14BrN3O2/c1-9-17-8-12(14(19)20)13(18-9)16-6-5-10-3-2-4-11(15)7-10/h2-4,7-8H,5-6H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyQXXKVUYSLQJQMO-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.90
Rot. Bonds5

About 4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid

4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid (PubChem CID 115148817) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid
PubChem CID115148817
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(NCCc2cccc(Br)c2)n1
InChIInChI=1S/C14H14BrN3O2/c1-9-17-8-12(14(19)20)13(18-9)16-6-5-10-3-2-4-11(15)7-10/h2-4,7-8H,5-6H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyQXXKVUYSLQJQMO-UHFFFAOYSA-N
XLogP2.90
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-[2-(3-methylphenyl)ethylamino]pyridine-3-carboxylic acid
CID 63537357
4-(2,2-dimethylpropylamino)-2-methylpyrimidine-5-carboxylic acid
CID 115148776
5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 114895477
2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid
CID 115148837
5-bromo-2-(3-phenylpropylamino)pyridine-3-carboxylic acid
CID 63537491
3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid
CID 115127628
4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 114907242
4-(3-bromophenyl)-2-methylpyrimidine-5-carbohydrazide
CID 69457444
methyl 2-methyl-4-(2-thiophen-2-ylethylamino)pyrimidine-5-carboxylate
CID 114214014
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
CID 115962071
N-[2-(3-bromophenyl)ethyl]hydroxylamine
CID 105469369
2-chloro-4-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxamide
CID 154628241

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid (CID 115148817) is 4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid is Cc1ncc(C(=O)O)c(NCCc2cccc(Br)c2)n1.
What is the InChIKey of 4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid?
The InChIKey is QXXKVUYSLQJQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-9-17-8-12(14(19)20)13(18-9)16-6-5-10-3-2-4-11(15)7-10/h2-4,7-8H,5-6H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid?
4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid has a molecular weight of 336.19 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 115148817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).