3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine

C15H27N5O — CID 115973287

IUPAC3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCOc1cc(C)nc(N2CCCN(CCCN)CC2)n1
InChIInChI=1S/C15H27N5O/c1-3-21-14-12-13(2)17-15(18-14)20-9-5-8-19(10-11-20)7-4-6-16/h12H,3-11,16H2,1-2H3
InChIKeyJGNZVAHLKCBRTL-UHFFFAOYSA-N
MW293.42 g/mol
LogP1.04
Rot. Bonds6

About 3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine

3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 115973287) has the molecular formula C15H27N5O and a molecular weight of 293.42 g/mol. Its IUPAC name is 3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID115973287
Molecular FormulaC15H27N5O
Molecular Weight293.42 g/mol
Exact Mass293.22
IUPAC Name3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCOc1cc(C)nc(N2CCCN(CCCN)CC2)n1
InChIInChI=1S/C15H27N5O/c1-3-21-14-12-13(2)17-15(18-14)20-9-5-8-19(10-11-20)7-4-6-16/h12H,3-11,16H2,1-2H3
InChIKeyJGNZVAHLKCBRTL-UHFFFAOYSA-N
XLogP1.04
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 115974288
1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane
CID 115973845
2-[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
CID 146132286
3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 54939146
2-[4-(4-methyl-6-propan-2-yloxypyrimidin-2-yl)piperazin-1-yl]ethanamine
CID 115973290
1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-3-amine
CID 112634785
1-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]ethanamine
CID 112634894
3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 61225492
4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine
CID 86816156
3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 43517160
1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-ol
CID 3228712
2-[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]ethanamine
CID 66318119

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine (CID 115973287) is 3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine is CCOc1cc(C)nc(N2CCCN(CCCN)CC2)n1.
What is the InChIKey of 3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is JGNZVAHLKCBRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-3-21-14-12-13(2)17-15(18-14)20-9-5-8-19(10-11-20)7-4-6-16/h12H,3-11,16H2,1-2H3.
What are the key properties of 3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 293.42 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 115973287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).