[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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Related Compounds

[6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 74246636
ethyl 1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylate
CID 155405233
[6-hydroxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 86284959
(4-ethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261765
(2-methylpyrimidin-5-yl)-pyrrolidin-1-ylmethanone
CID 89084134
[4-(2-ethoxyethyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119843323
[4-(2-ethoxyethyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119843322
(2-methylpyrimidin-5-yl)-piperazin-1-ylmethanone
CID 82507134
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 31112745
[4-(2-ethoxyethyl)piperazin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 77089806
ethyl 4-[5-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109261929
(3-hydroxypyrrolidin-1-yl)-pyrimidin-5-ylmethanone
CID 102922153

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).