(6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone

C16H19N5O3 — CID 134177670

IUPAC(6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cccnc2)nc1)N1CCOCC(O)C1
InChIInChI=1S/C16H19N5O3/c22-14-10-21(4-5-24-11-14)15(23)13-8-19-16(20-9-13)18-7-12-2-1-3-17-6-12/h1-3,6,8-9,14,22H,4-5,7,10-11H2,(H,18,19,20)
InChIKeyBZIYSMBNOJDZGC-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.32
Rot. Bonds4

About (6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone

(6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 134177670) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID134177670
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cccnc2)nc1)N1CCOCC(O)C1
InChIInChI=1S/C16H19N5O3/c22-14-10-21(4-5-24-11-14)15(23)13-8-19-16(20-9-13)18-7-12-2-1-3-17-6-12/h1-3,6,8-9,14,22H,4-5,7,10-11H2,(H,18,19,20)
InChIKeyBZIYSMBNOJDZGC-UHFFFAOYSA-N
XLogP0.32
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of (6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone (CID 134177670) is (6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for (6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for (6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone is O=C(c1cnc(NCc2cccnc2)nc1)N1CCOCC(O)C1.
What is the InChIKey of (6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is BZIYSMBNOJDZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c22-14-10-21(4-5-24-11-14)15(23)13-8-19-16(20-9-13)18-7-12-2-1-3-17-6-12/h1-3,6,8-9,14,22H,4-5,7,10-11H2,(H,18,19,20).
What are the key properties of (6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
(6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 329.36 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1,4-oxazepan-4-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 134177670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).