3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid

C16H19BrN4O3 — CID 58891337

IUPAC3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid
SMILESCC(C)[C@H](CO)Nc1nc(Nc2cccc(C(=O)O)c2)ncc1Br
InChIInChI=1S/C16H19BrN4O3/c1-9(2)13(8-22)20-14-12(17)7-18-16(21-14)19-11-5-3-4-10(6-11)15(23)24/h3-7,9,13,22H,8H2,1-2H3,(H,23,24)(H2,18,19,20,21)/t13-/m0/s1
InChIKeyJDMFASPPTIAHIW-ZDUSSCGKSA-N
MW395.26 g/mol
LogP3.11
Rot. Bonds7

About 3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid

3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 58891337) has the molecular formula C16H19BrN4O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is 3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid
PubChem CID58891337
Molecular FormulaC16H19BrN4O3
Molecular Weight395.26 g/mol
Exact Mass394.06
IUPAC Name3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid
SMILESCC(C)[C@H](CO)Nc1nc(Nc2cccc(C(=O)O)c2)ncc1Br
InChIInChI=1S/C16H19BrN4O3/c1-9(2)13(8-22)20-14-12(17)7-18-16(21-14)19-11-5-3-4-10(6-11)15(23)24/h3-7,9,13,22H,8H2,1-2H3,(H,23,24)(H2,18,19,20,21)/t13-/m0/s1
InChIKeyJDMFASPPTIAHIW-ZDUSSCGKSA-N
XLogP3.11
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride
CID 58891000
N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide
CID 46937770
4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58891351
(2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 58981877
(2R)-2-[(2-amino-5-bromopyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 58796222
3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid
CID 91966067
[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate
CID 58891111
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290
3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide
CID 58890928
4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 58890940
3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 58891289
N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide
CID 87605819

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid (CID 58891337) is 3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid is CC(C)[C@H](CO)Nc1nc(Nc2cccc(C(=O)O)c2)ncc1Br.
What is the InChIKey of 3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is JDMFASPPTIAHIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19BrN4O3/c1-9(2)13(8-22)20-14-12(17)7-18-16(21-14)19-11-5-3-4-10(6-11)15(23)24/h3-7,9,13,22H,8H2,1-2H3,(H,23,24)(H2,18,19,20,21)/t13-/m0/s1.
What are the key properties of 3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid?
3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 395.26 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 58891337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).