3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine

C12H18BrClN4 — CID 114835915

IUPAC3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine
SMILESCN1CCN(C)C(CNc2ncc(Cl)cc2Br)C1
InChIInChI=1S/C12H18BrClN4/c1-17-3-4-18(2)10(8-17)7-16-12-11(13)5-9(14)6-15-12/h5-6,10H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyWAAVSWMKRZNNEH-UHFFFAOYSA-N
MW333.66 g/mol
LogP2.16
Rot. Bonds3

About 3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine

3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine (PubChem CID 114835915) has the molecular formula C12H18BrClN4 and a molecular weight of 333.66 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine
PubChem CID114835915
Molecular FormulaC12H18BrClN4
Molecular Weight333.66 g/mol
Exact Mass332.04
IUPAC Name3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine
SMILESCN1CCN(C)C(CNc2ncc(Cl)cc2Br)C1
InChIInChI=1S/C12H18BrClN4/c1-17-3-4-18(2)10(8-17)7-16-12-11(13)5-9(14)6-15-12/h5-6,10H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyWAAVSWMKRZNNEH-UHFFFAOYSA-N
XLogP2.16
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine?
The IUPAC name of 3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine (CID 114835915) is 3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine?
The canonical SMILES for 3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine is CN1CCN(C)C(CNc2ncc(Cl)cc2Br)C1.
What is the InChIKey of 3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine?
The InChIKey is WAAVSWMKRZNNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN4/c1-17-3-4-18(2)10(8-17)7-16-12-11(13)5-9(14)6-15-12/h5-6,10H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine?
3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine has a molecular weight of 333.66 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 114835915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).