5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate

C17H21Br2ClN6O2 — CID 157454691

IUPAC5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Br)cn2)CC1.Clc1ncc(Br)cn1
InChIInChI=1S/C13H19BrN4O2.C4H2BrClN2/c1-13(2,3)20-12(19)18-6-4-17(5-7-18)11-15-8-10(14)9-16-11;5-3-1-7-4(6)8-2-3/h8-9H,4-7H2,1-3H3;1-2H
InChIKeyBTFIAEKNIPHMQJ-UHFFFAOYSA-N
MW536.66 g/mol
LogP4.19
Rot. Bonds1

About 5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate

5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 157454691) has the molecular formula C17H21Br2ClN6O2 and a molecular weight of 536.66 g/mol. Its IUPAC name is 5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID157454691
Molecular FormulaC17H21Br2ClN6O2
Molecular Weight536.66 g/mol
Exact Mass533.98
IUPAC Name5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Br)cn2)CC1.Clc1ncc(Br)cn1
InChIInChI=1S/C13H19BrN4O2.C4H2BrClN2/c1-13(2,3)20-12(19)18-6-4-17(5-7-18)11-15-8-10(14)9-16-11;5-3-1-7-4(6)8-2-3/h8-9H,4-7H2,1-3H3;1-2H
InChIKeyBTFIAEKNIPHMQJ-UHFFFAOYSA-N
XLogP4.19
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine
CID 158802860
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 155677799
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of 5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate (CID 157454691) is 5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for 5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for 5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(Br)cn2)CC1.Clc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is BTFIAEKNIPHMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2.C4H2BrClN2/c1-13(2,3)20-12(19)18-6-4-17(5-7-18)11-15-8-10(14)9-16-11;5-3-1-7-4(6)8-2-3/h8-9H,4-7H2,1-3H3;1-2H.
What are the key properties of 5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate?
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 536.66 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 157454691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).