4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine

C15H27N5O — CID 115974288

IUPAC4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCCOc1ccnc(N2CCCN(CCCCN)CC2)n1
InChIInChI=1S/C15H27N5O/c1-2-21-14-6-8-17-15(18-14)20-11-5-10-19(12-13-20)9-4-3-7-16/h6,8H,2-5,7,9-13,16H2,1H3
InChIKeyMDSMFLRWXXOSHJ-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.13
Rot. Bonds7

About 4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine

4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 115974288) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine
PubChem CID115974288
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCCOc1ccnc(N2CCCN(CCCCN)CC2)n1
InChIInChI=1S/C15H27N5O/c1-2-21-14-6-8-17-15(18-14)20-11-5-10-19(12-13-20)9-4-3-7-16/h6,8H,2-5,7,9-13,16H2,1H3
InChIKeyMDSMFLRWXXOSHJ-UHFFFAOYSA-N
XLogP1.13
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 115973287
2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine
CID 112639380
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122029405
4-chloro-2-pyrrolidin-1-ylpyrimidine;4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 161200423
3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 106997338
3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 62734905
5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine
CID 116648245
4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022127
4-[4-(4-aminobutyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 64829856
2-[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]ethanamine
CID 66318119
4-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 60871033

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine (CID 115974288) is 4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine is CCOc1ccnc(N2CCCN(CCCCN)CC2)n1.
What is the InChIKey of 4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is MDSMFLRWXXOSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-2-21-14-6-8-17-15(18-14)20-11-5-10-19(12-13-20)9-4-3-7-16/h6,8H,2-5,7,9-13,16H2,1H3.
What are the key properties of 4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine?
4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 293.41 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 115974288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).