N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine

C12H13BrN4O — CID 106999908

IUPACN-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine
SMILESCOc1nc(Nc2cccc(CN)c2)ncc1Br
InChIInChI=1S/C12H13BrN4O/c1-18-11-10(13)7-15-12(17-11)16-9-4-2-3-8(5-9)6-14/h2-5,7H,6,14H2,1H3,(H,15,16,17)
InChIKeyZAXULGKNNHTQIB-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.45
Rot. Bonds4

About N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine

N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine (PubChem CID 106999908) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine
PubChem CID106999908
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC NameN-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine
SMILESCOc1nc(Nc2cccc(CN)c2)ncc1Br
InChIInChI=1S/C12H13BrN4O/c1-18-11-10(13)7-15-12(17-11)16-9-4-2-3-8(5-9)6-14/h2-5,7H,6,14H2,1H3,(H,15,16,17)
InChIKeyZAXULGKNNHTQIB-UHFFFAOYSA-N
XLogP2.45
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine?
The IUPAC name of N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine (CID 106999908) is N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine is COc1nc(Nc2cccc(CN)c2)ncc1Br.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine?
The InChIKey is ZAXULGKNNHTQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-18-11-10(13)7-15-12(17-11)16-9-4-2-3-8(5-9)6-14/h2-5,7H,6,14H2,1H3,(H,15,16,17).
What are the key properties of N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine?
N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine has a molecular weight of 309.17 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 106999908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).