[4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone

C15H24N4O3 — CID 74237289

IUPAC[4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone
SMILESCCOCCN1CCN(C(=O)c2cnc(C)nc2)CC(O)C1
InChIInChI=1S/C15H24N4O3/c1-3-22-7-6-18-4-5-19(11-14(20)10-18)15(21)13-8-16-12(2)17-9-13/h8-9,14,20H,3-7,10-11H2,1-2H3
InChIKeyGETRYGBJACYHHE-UHFFFAOYSA-N
MW308.38 g/mol
LogP-0.06
Rot. Bonds5

About [4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone

[4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone (PubChem CID 74237289) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is [4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone
PubChem CID74237289
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name[4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone
SMILESCCOCCN1CCN(C(=O)c2cnc(C)nc2)CC(O)C1
InChIInChI=1S/C15H24N4O3/c1-3-22-7-6-18-4-5-19(11-14(20)10-18)15(21)13-8-16-12(2)17-9-13/h8-9,14,20H,3-7,10-11H2,1-2H3
InChIKeyGETRYGBJACYHHE-UHFFFAOYSA-N
XLogP-0.06
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-0.06
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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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone?
The IUPAC name of [4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone (CID 74237289) is [4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone is CCOCCN1CCN(C(=O)c2cnc(C)nc2)CC(O)C1.
What is the InChIKey of [4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone?
The InChIKey is GETRYGBJACYHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-3-22-7-6-18-4-5-19(11-14(20)10-18)15(21)13-8-16-12(2)17-9-13/h8-9,14,20H,3-7,10-11H2,1-2H3.
What are the key properties of [4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone?
[4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone has a molecular weight of 308.38 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 74237289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).