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

C12H20BrN5O — CID 103745781

IUPAC5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine
SMILESCOc1nc(NCCN2CCN(C)CC2)ncc1Br
InChIInChI=1S/C12H20BrN5O/c1-17-5-7-18(8-6-17)4-3-14-12-15-9-10(13)11(16-12)19-2/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyGKFZBZYCIYZDRP-UHFFFAOYSA-N
MW330.23 g/mol
LogP0.91
Rot. Bonds5

About 5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine

5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 103745781) has the molecular formula C12H20BrN5O and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine
PubChem CID103745781
Molecular FormulaC12H20BrN5O
Molecular Weight330.23 g/mol
Exact Mass329.09
IUPAC Name5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine
SMILESCOc1nc(NCCN2CCN(C)CC2)ncc1Br
InChIInChI=1S/C12H20BrN5O/c1-17-5-7-18(8-6-17)4-3-14-12-15-9-10(13)11(16-12)19-2/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyGKFZBZYCIYZDRP-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine
CID 106998060
5-bromo-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-4-methoxypyrimidin-2-amine
CID 154736370
5-bromo-4-methoxy-N-(2-methoxyethyl)pyrimidin-2-amine
CID 103726573
N'-(5-bromo-4-methoxypyrimidin-2-yl)-N-cyclopropylethane-1,2-diamine
CID 106998101
5-bromo-N-(2-imidazol-1-ylethyl)-4-methoxypyrimidin-2-amine
CID 113434060
5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 103746080
5-bromo-4-methoxy-N-(4-methoxybutyl)pyrimidin-2-amine
CID 103745831
5-bromo-N-(2-cyclobutylethyl)-4-methoxypyrimidin-2-amine
CID 103748709
5-bromo-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-2-amine
CID 113340028
3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide
CID 106997682
2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N-methylethanesulfonamide
CID 106337859
5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]pentan-2-ol
CID 107269299

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine (CID 103745781) is 5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine is COc1nc(NCCN2CCN(C)CC2)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine?
The InChIKey is GKFZBZYCIYZDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN5O/c1-17-5-7-18(8-6-17)4-3-14-12-15-9-10(13)11(16-12)19-2/h9H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine?
5-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 330.23 g/mol, XLogP of 0.91, 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-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 103745781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).