5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine

C12H20BrN5O — CID 106998130

IUPAC5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine
SMILESCOc1nc(N(C)CCN2CCNCC2)ncc1Br
InChIInChI=1S/C12H20BrN5O/c1-17(7-8-18-5-3-14-4-6-18)12-15-9-10(13)11(16-12)19-2/h9,14H,3-8H2,1-2H3
InChIKeyDHHDMJFZEKNNAR-UHFFFAOYSA-N
MW330.23 g/mol
LogP0.59
Rot. Bonds5

About 5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine

5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine (PubChem CID 106998130) has the molecular formula C12H20BrN5O and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine
PubChem CID106998130
Molecular FormulaC12H20BrN5O
Molecular Weight330.23 g/mol
Exact Mass329.09
IUPAC Name5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine
SMILESCOc1nc(N(C)CCN2CCNCC2)ncc1Br
InChIInChI=1S/C12H20BrN5O/c1-17(7-8-18-5-3-14-4-6-18)12-15-9-10(13)11(16-12)19-2/h9,14H,3-8H2,1-2H3
InChIKeyDHHDMJFZEKNNAR-UHFFFAOYSA-N
XLogP0.59
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine (CID 106998130) is 5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine is COc1nc(N(C)CCN2CCNCC2)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine?
The InChIKey is DHHDMJFZEKNNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN5O/c1-17(7-8-18-5-3-14-4-6-18)12-15-9-10(13)11(16-12)19-2/h9,14H,3-8H2,1-2H3.
What are the key properties of 5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine?
5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine has a molecular weight of 330.23 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 106998130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).