tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate

C24H32BrN5O3 — CID 118131914

IUPACtert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H](CC(=O)N(C)c1ccccc1)c1c(Br)ncnc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H32BrN5O3/c1-17(15-19(31)28(5)18-9-7-6-8-10-18)20-21(25)26-16-27-22(20)29-11-13-30(14-12-29)23(32)33-24(2,3)4/h6-10,16-17H,11-15H2,1-5H3/t17-/m1/s1
InChIKeyHZTIIJHIKUOXDB-QGZVFWFLSA-N
MW518.46 g/mol
LogP4.45
Rot. Bonds5

About tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 118131914) has the molecular formula C24H32BrN5O3 and a molecular weight of 518.46 g/mol. Its IUPAC name is tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID118131914
Molecular FormulaC24H32BrN5O3
Molecular Weight518.46 g/mol
Exact Mass517.17
IUPAC Nametert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H](CC(=O)N(C)c1ccccc1)c1c(Br)ncnc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H32BrN5O3/c1-17(15-19(31)28(5)18-9-7-6-8-10-18)20-21(25)26-16-27-22(20)29-11-13-30(14-12-29)23(32)33-24(2,3)4/h6-10,16-17H,11-15H2,1-5H3/t17-/m1/s1
InChIKeyHZTIIJHIKUOXDB-QGZVFWFLSA-N
XLogP4.45
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
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tert-butyl 4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
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CID 176508616
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
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tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 118131914) is tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@H](CC(=O)N(C)c1ccccc1)c1c(Br)ncnc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is HZTIIJHIKUOXDB-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H32BrN5O3/c1-17(15-19(31)28(5)18-9-7-6-8-10-18)20-21(25)26-16-27-22(20)29-11-13-30(14-12-29)23(32)33-24(2,3)4/h6-10,16-17H,11-15H2,1-5H3/t17-/m1/s1.
What are the key properties of tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 518.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-bromo-5-[(2R)-4-(N-methylanilino)-4-oxobutan-2-yl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118131914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).