5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid

C14H14BrN3O2 — CID 63537974

IUPAC5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Nc2cccc(Br)c2)c(C(=O)O)n1
InChIInChI=1S/C14H14BrN3O2/c1-8(2)13-16-7-11(12(18-13)14(19)20)17-10-5-3-4-9(15)6-10/h3-8,17H,1-2H3,(H,19,20)
InChIKeyGFSHIDAWLZQXIQ-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.80
Rot. Bonds4

About 5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid

5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 63537974) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID63537974
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Nc2cccc(Br)c2)c(C(=O)O)n1
InChIInChI=1S/C14H14BrN3O2/c1-8(2)13-16-7-11(12(18-13)14(19)20)17-10-5-3-4-9(15)6-10/h3-8,17H,1-2H3,(H,19,20)
InChIKeyGFSHIDAWLZQXIQ-UHFFFAOYSA-N
XLogP3.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 107636250
5-[(2-methyl-3-pyridinyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 79044079
5-(2,4-dimethylanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 63539307
5-(2-hydroxyethylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62487298
5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 64718870
2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid
CID 62085951
2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83181581
5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086122
N-(4-bromophenyl)-5-(methylamino)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62167079
4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 53215040
5-[(3-methylcyclopentyl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 107413670
2-propan-2-yl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-4-carboxylic acid
CID 62088653

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 63537974) is 5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(Nc2cccc(Br)c2)c(C(=O)O)n1.
What is the InChIKey of 5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is GFSHIDAWLZQXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-8(2)13-16-7-11(12(18-13)14(19)20)17-10-5-3-4-9(15)6-10/h3-8,17H,1-2H3,(H,19,20).
What are the key properties of 5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 336.19 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 63537974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).