4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid

C16H25N5O4 — CID 122022127

IUPAC4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
SMILESCCOc1ccnc(N2CCCN(C(=O)NCCCC(=O)O)CC2)n1
InChIInChI=1S/C16H25N5O4/c1-2-25-13-6-8-17-15(19-13)20-9-4-10-21(12-11-20)16(24)18-7-3-5-14(22)23/h6,8H,2-5,7,9-12H2,1H3,(H,18,24)(H,22,23)
InChIKeyOIRNKADEYKRIDD-UHFFFAOYSA-N
MW351.41 g/mol
LogP0.96
Rot. Bonds7

About 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid

4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid (PubChem CID 122022127) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
PubChem CID122022127
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Name4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
SMILESCCOc1ccnc(N2CCCN(C(=O)NCCCC(=O)O)CC2)n1
InChIInChI=1S/C16H25N5O4/c1-2-25-13-6-8-17-15(19-13)20-9-4-10-21(12-11-20)16(24)18-7-3-5-14(22)23/h6,8H,2-5,7,9-12H2,1H3,(H,18,24)(H,22,23)
InChIKeyOIRNKADEYKRIDD-UHFFFAOYSA-N
XLogP0.96
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
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-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017762
4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024296
N-cyclopropyl-4-(4-ethoxypyrimidin-2-yl)piperazine-1-carboxamide
CID 126780709
3-[[4-(6-ethoxy-2-pyridinyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122018993
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022378
4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 115974288
N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 121495669
1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
CID 139009322
N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119074881
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
(2R)-1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylbutan-1-one
CID 95289879

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid (CID 122022127) is 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid is CCOc1ccnc(N2CCCN(C(=O)NCCCC(=O)O)CC2)n1.
What is the InChIKey of 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid?
The InChIKey is OIRNKADEYKRIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-2-25-13-6-8-17-15(19-13)20-9-4-10-21(12-11-20)16(24)18-7-3-5-14(22)23/h6,8H,2-5,7,9-12H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid?
4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid has a molecular weight of 351.41 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 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-diazepane-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122022127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).