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

C14H25N5 — CID 54939146

IUPAC3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCc1cc(N2CCCN(CCCN)CC2)nc(C)n1
InChIInChI=1S/C14H25N5/c1-12-11-14(17-13(2)16-12)19-8-4-7-18(9-10-19)6-3-5-15/h11H,3-10,15H2,1-2H3
InChIKeyQKPDKLQKNSISSR-UHFFFAOYSA-N
MW263.39 g/mol
LogP0.95
Rot. Bonds4

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

3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 54939146) has the molecular formula C14H25N5 and a molecular weight of 263.39 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID54939146
Molecular FormulaC14H25N5
Molecular Weight263.39 g/mol
Exact Mass263.21
IUPAC Name3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCc1cc(N2CCCN(CCCN)CC2)nc(C)n1
InChIInChI=1S/C14H25N5/c1-12-11-14(17-13(2)16-12)19-8-4-7-18(9-10-19)6-3-5-15/h11H,3-10,15H2,1-2H3
InChIKeyQKPDKLQKNSISSR-UHFFFAOYSA-N
XLogP0.95
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 61225492
2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 55118911
3-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-amine
CID 61225491
3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 43517160
3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 115973287
3-[4-(6-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 106972383
4-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 60871033
2-[4-(6-ethoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]ethanamine
CID 66333920
2,4-dimethyl-6-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine
CID 95828152
3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 60870254
3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 79712364
3-[4-(6-methylquinolin-2-yl)piperazin-1-yl]propan-1-amine
CID 82166206

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine (CID 54939146) is 3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine is Cc1cc(N2CCCN(CCCN)CC2)nc(C)n1.
What is the InChIKey of 3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is QKPDKLQKNSISSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5/c1-12-11-14(17-13(2)16-12)19-8-4-7-18(9-10-19)6-3-5-15/h11H,3-10,15H2,1-2H3.
What are the key properties of 3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 263.39 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 54939146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).