5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine

C12H19BrClN5 — CID 3046305

IUPAC5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine
SMILESCC(C)Nc1nc(N2CCN(C)CC2)nc(Cl)c1Br
InChIInChI=1S/C12H19BrClN5/c1-8(2)15-11-9(13)10(14)16-12(17-11)19-6-4-18(3)5-7-19/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyVVOIXIDITDXJHG-UHFFFAOYSA-N
MW348.68 g/mol
LogP2.46
Rot. Bonds3

About 5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine

5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine (PubChem CID 3046305) has the molecular formula C12H19BrClN5 and a molecular weight of 348.68 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine
PubChem CID3046305
Molecular FormulaC12H19BrClN5
Molecular Weight348.68 g/mol
Exact Mass347.05
IUPAC Name5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine
SMILESCC(C)Nc1nc(N2CCN(C)CC2)nc(Cl)c1Br
InChIInChI=1S/C12H19BrClN5/c1-8(2)15-11-9(13)10(14)16-12(17-11)19-6-4-18(3)5-7-19/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyVVOIXIDITDXJHG-UHFFFAOYSA-N
XLogP2.46
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.68
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine (CID 3046305) is 5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine is CC(C)Nc1nc(N2CCN(C)CC2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine?
The InChIKey is VVOIXIDITDXJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrClN5/c1-8(2)15-11-9(13)10(14)16-12(17-11)19-6-4-18(3)5-7-19/h8H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine?
5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine has a molecular weight of 348.68 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 3046305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).