methyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C15H21BrClN5O3 — CID 134148847

IUPACmethyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCN(c2nc(Cl)ncc2Br)CC1)C(C)C
InChIInChI=1S/C15H21BrClN5O3/c1-9(2)11(19-15(24)25-3)13(23)22-6-4-21(5-7-22)12-10(16)8-18-14(17)20-12/h8-9,11H,4-7H2,1-3H3,(H,19,24)
InChIKeyCWILIZPMLKHDKP-UHFFFAOYSA-N
MW434.72 g/mol
LogP1.92
Rot. Bonds4

About methyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134148847) has the molecular formula C15H21BrClN5O3 and a molecular weight of 434.72 g/mol. Its IUPAC name is methyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID134148847
Molecular FormulaC15H21BrClN5O3
Molecular Weight434.72 g/mol
Exact Mass433.05
IUPAC Namemethyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCN(c2nc(Cl)ncc2Br)CC1)C(C)C
InChIInChI=1S/C15H21BrClN5O3/c1-9(2)11(19-15(24)25-3)13(23)22-6-4-21(5-7-22)12-10(16)8-18-14(17)20-12/h8-9,11H,4-7H2,1-3H3,(H,19,24)
InChIKeyCWILIZPMLKHDKP-UHFFFAOYSA-N
XLogP1.92
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.72
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134148847) is methyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCN(c2nc(Cl)ncc2Br)CC1)C(C)C.
What is the InChIKey of methyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CWILIZPMLKHDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClN5O3/c1-9(2)11(19-15(24)25-3)13(23)22-6-4-21(5-7-22)12-10(16)8-18-14(17)20-12/h8-9,11H,4-7H2,1-3H3,(H,19,24).
What are the key properties of methyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 434.72 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-(5-bromo-2-chloropyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134148847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).