6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine

C13H22BrN5 — CID 114156436

IUPAC6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine
SMILESCCc1nc(Br)cc(NCCN2CCN(C)CC2)n1
InChIInChI=1S/C13H22BrN5/c1-3-12-16-11(14)10-13(17-12)15-4-5-19-8-6-18(2)7-9-19/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyIJGMGYSMILNNKO-UHFFFAOYSA-N
MW328.26 g/mol
LogP1.46
Rot. Bonds5

About 6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine

6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine (PubChem CID 114156436) has the molecular formula C13H22BrN5 and a molecular weight of 328.26 g/mol. Its IUPAC name is 6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine
PubChem CID114156436
Molecular FormulaC13H22BrN5
Molecular Weight328.26 g/mol
Exact Mass327.11
IUPAC Name6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine
SMILESCCc1nc(Br)cc(NCCN2CCN(C)CC2)n1
InChIInChI=1S/C13H22BrN5/c1-3-12-16-11(14)10-13(17-12)15-4-5-19-8-6-18(2)7-9-19/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyIJGMGYSMILNNKO-UHFFFAOYSA-N
XLogP1.46
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-2-ethyl-N-(2-fluoroethyl)pyrimidin-4-amine
CID 126976268
2-ethyl-6-N-propyl-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 80934686
2-chloro-6-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine
CID 106192920
6-chloro-2-ethyl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 80935880
5-bromo-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-2-amine
CID 113340028
6-bromo-2-tert-butyl-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrimidin-4-amine
CID 106193958
6-bromo-2-ethyl-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine
CID 102907356
6-bromo-2-ethyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine
CID 114186756
6-bromo-2-ethyl-N-[(1-methylcyclohexyl)methyl]pyrimidin-4-amine
CID 114095094
6-bromo-2-ethyl-N-[(3-methylcyclopentyl)methyl]pyrimidin-4-amine
CID 107414820
6-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2,3,6-triamine
CID 79826230
4-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol
CID 106149277

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine (CID 114156436) is 6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine is CCc1nc(Br)cc(NCCN2CCN(C)CC2)n1.
What is the InChIKey of 6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine?
The InChIKey is IJGMGYSMILNNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN5/c1-3-12-16-11(14)10-13(17-12)15-4-5-19-8-6-18(2)7-9-19/h10H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of 6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine?
6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine has a molecular weight of 328.26 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 114156436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).