3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine

C13H22BrN5O — CID 106997338

IUPAC3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCOc1nc(N2CCCN(CCCN)CC2)ncc1Br
InChIInChI=1S/C13H22BrN5O/c1-20-12-11(14)10-16-13(17-12)19-7-3-6-18(8-9-19)5-2-4-15/h10H,2-9,15H2,1H3
InChIKeyGXUDYKHALDLDPE-UHFFFAOYSA-N
MW344.26 g/mol
LogP1.11
Rot. Bonds5

About 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine

3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 106997338) has the molecular formula C13H22BrN5O and a molecular weight of 344.26 g/mol. Its IUPAC name is 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID106997338
Molecular FormulaC13H22BrN5O
Molecular Weight344.26 g/mol
Exact Mass343.10
IUPAC Name3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCOc1nc(N2CCCN(CCCN)CC2)ncc1Br
InChIInChI=1S/C13H22BrN5O/c1-20-12-11(14)10-16-13(17-12)19-7-3-6-18(8-9-19)5-2-4-15/h10H,2-9,15H2,1H3
InChIKeyGXUDYKHALDLDPE-UHFFFAOYSA-N
XLogP1.11
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
CID 113253598
5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579
3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine
CID 106997344
5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 103738856
2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine
CID 106998160
3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 60870254
4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 115974288
5-[4-(5-methoxy-2-pyridinyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 106503661
5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine
CID 116648245
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 171334016
3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 61225492

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine (CID 106997338) is 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine is COc1nc(N2CCCN(CCCN)CC2)ncc1Br.
What is the InChIKey of 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is GXUDYKHALDLDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN5O/c1-20-12-11(14)10-16-13(17-12)19-7-3-6-18(8-9-19)5-2-4-15/h10H,2-9,15H2,1H3.
What are the key properties of 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 344.26 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 106997338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).