4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid

C14H14BrN3O2 — CID 107575599

IUPAC4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid
SMILESCc1cc(NCc2ncncc2C(=O)O)cc(C)c1Br
InChIInChI=1S/C14H14BrN3O2/c1-8-3-10(4-9(2)13(8)15)17-6-12-11(14(19)20)5-16-7-18-12/h3-5,7,17H,6H2,1-2H3,(H,19,20)
InChIKeyRLHHQDNUHSKDEU-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.17
Rot. Bonds4

About 4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid

4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 107575599) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid
PubChem CID107575599
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid
SMILESCc1cc(NCc2ncncc2C(=O)O)cc(C)c1Br
InChIInChI=1S/C14H14BrN3O2/c1-8-3-10(4-9(2)13(8)15)17-6-12-11(14(19)20)5-16-7-18-12/h3-5,7,17H,6H2,1-2H3,(H,19,20)
InChIKeyRLHHQDNUHSKDEU-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid
CID 103232165
4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid
CID 107791342
4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103247624
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106190742
4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103252044
4-[[(6-methyl-3-pyridinyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103250555
4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
CID 103261267
4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid
CID 103242749
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103233124
4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103265330
4-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103243699

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid (CID 107575599) is 4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid is Cc1cc(NCc2ncncc2C(=O)O)cc(C)c1Br.
What is the InChIKey of 4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is RLHHQDNUHSKDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-8-3-10(4-9(2)13(8)15)17-6-12-11(14(19)20)5-16-7-18-12/h3-5,7,17H,6H2,1-2H3,(H,19,20).
What are the key properties of 4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid?
4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 336.19 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 107575599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).