2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid

C15H18BrN5O4S — CID 68897781

IUPAC2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br)C(=O)O
InChIInChI=1S/C15H18BrN5O4S/c1-8(2)12(14(22)23)20-13-11(16)7-18-15(21-13)19-9-3-5-10(6-4-9)26(17,24)25/h3-8,12H,1-2H3,(H,22,23)(H2,17,24,25)(H2,18,19,20,21)
InChIKeyAFQIRVPDWCOXNF-UHFFFAOYSA-N
MW444.31 g/mol
LogP2.15
Rot. Bonds7

About 2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid

2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid (PubChem CID 68897781) has the molecular formula C15H18BrN5O4S and a molecular weight of 444.31 g/mol. Its IUPAC name is 2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
PubChem CID68897781
Molecular FormulaC15H18BrN5O4S
Molecular Weight444.31 g/mol
Exact Mass443.03
IUPAC Name2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br)C(=O)O
InChIInChI=1S/C15H18BrN5O4S/c1-8(2)12(14(22)23)20-13-11(16)7-18-15(21-13)19-9-3-5-10(6-4-9)26(17,24)25/h3-8,12H,1-2H3,(H,22,23)(H2,17,24,25)(H2,18,19,20,21)
InChIKeyAFQIRVPDWCOXNF-UHFFFAOYSA-N
XLogP2.15
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71732381
[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate
CID 58891111
2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid
CID 58996902
4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751557
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
CID 91305721
4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891292
(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674078
4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 58890940
(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol
CID 91114393
4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891126
methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate
CID 142188357

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid (CID 68897781) is 2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid is CC(C)C(Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br)C(=O)O.
What is the InChIKey of 2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid?
The InChIKey is AFQIRVPDWCOXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O4S/c1-8(2)12(14(22)23)20-13-11(16)7-18-15(21-13)19-9-3-5-10(6-4-9)26(17,24)25/h3-8,12H,1-2H3,(H,22,23)(H2,17,24,25)(H2,18,19,20,21).
What are the key properties of 2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid?
2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid has a molecular weight of 444.31 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 68897781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).