[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate

C17H22BrN5O4S — CID 58891111

IUPAC[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate
SMILESCC(=O)OC[C@H](Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br)C(C)C
InChIInChI=1S/C17H22BrN5O4S/c1-10(2)15(9-27-11(3)24)22-16-14(18)8-20-17(23-16)21-12-4-6-13(7-5-12)28(19,25)26/h4-8,10,15H,9H2,1-3H3,(H2,19,25,26)(H2,20,21,22,23)/t15-/m0/s1
InChIKeyHXWVARUJJXRLFD-HNNXBMFYSA-N
MW472.37 g/mol
LogP2.63
Rot. Bonds8

About [(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate

[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate (PubChem CID 58891111) has the molecular formula C17H22BrN5O4S and a molecular weight of 472.37 g/mol. Its IUPAC name is [(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate
PubChem CID58891111
Molecular FormulaC17H22BrN5O4S
Molecular Weight472.37 g/mol
Exact Mass471.06
IUPAC Name[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate
SMILESCC(=O)OC[C@H](Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br)C(C)C
InChIInChI=1S/C17H22BrN5O4S/c1-10(2)15(9-27-11(3)24)22-16-14(18)8-20-17(23-16)21-12-4-6-13(7-5-12)28(19,25)26/h4-8,10,15H,9H2,1-3H3,(H2,19,25,26)(H2,20,21,22,23)/t15-/m0/s1
InChIKeyHXWVARUJJXRLFD-HNNXBMFYSA-N
XLogP2.63
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate with MolForge

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Related Compounds

2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol
CID 91114393
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
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71732381
4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 58890940
4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58891351
4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891292
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
CID 91305721
4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890907
4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891126

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate?
The IUPAC name of [(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate (CID 58891111) is [(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate.
What is the SMILES notation for [(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate?
The canonical SMILES for [(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate is CC(=O)OC[C@H](Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br)C(C)C.
What is the InChIKey of [(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate?
The InChIKey is HXWVARUJJXRLFD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22BrN5O4S/c1-10(2)15(9-27-11(3)24)22-16-14(18)8-20-17(23-16)21-12-4-6-13(7-5-12)28(19,25)26/h4-8,10,15H,9H2,1-3H3,(H2,19,25,26)(H2,20,21,22,23)/t15-/m0/s1.
What are the key properties of [(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate?
[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate has a molecular weight of 472.37 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate is sourced from PubChem (CID 58891111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).