[6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone

C15H20N6O4 — CID 74231739

IUPAC[6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone
SMILESO=C(c1cnco1)N1CCN(c2cc(NCCO)ncn2)CC(O)C1
InChIInChI=1S/C15H20N6O4/c22-4-1-17-13-5-14(19-9-18-13)20-2-3-21(8-11(23)7-20)15(24)12-6-16-10-25-12/h5-6,9-11,22-23H,1-4,7-8H2,(H,17,18,19)
InChIKeyAXNYAZFMGAAOEF-UHFFFAOYSA-N
MW348.36 g/mol
LogP-0.81
Rot. Bonds5

About [6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone

[6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone (PubChem CID 74231739) has the molecular formula C15H20N6O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is [6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone
PubChem CID74231739
Molecular FormulaC15H20N6O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name[6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone
SMILESO=C(c1cnco1)N1CCN(c2cc(NCCO)ncn2)CC(O)C1
InChIInChI=1S/C15H20N6O4/c22-4-1-17-13-5-14(19-9-18-13)20-2-3-21(8-11(23)7-20)15(24)12-6-16-10-25-12/h5-6,9-11,22-23H,1-4,7-8H2,(H,17,18,19)
InChIKeyAXNYAZFMGAAOEF-UHFFFAOYSA-N
XLogP-0.81
TPSA127.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone?
The IUPAC name of [6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone (CID 74231739) is [6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone?
The canonical SMILES for [6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone is O=C(c1cnco1)N1CCN(c2cc(NCCO)ncn2)CC(O)C1.
What is the InChIKey of [6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone?
The InChIKey is AXNYAZFMGAAOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O4/c22-4-1-17-13-5-14(19-9-18-13)20-2-3-21(8-11(23)7-20)15(24)12-6-16-10-25-12/h5-6,9-11,22-23H,1-4,7-8H2,(H,17,18,19).
What are the key properties of [6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone?
[6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone has a molecular weight of 348.36 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 74231739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).