(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C17H21N5O2 — CID 17254479

IUPAC(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC1CCc2onc(C(=O)N3CCN(c4ncccn4)CC3)c2C1
InChIInChI=1S/C17H21N5O2/c1-12-3-4-14-13(11-12)15(20-24-14)16(23)21-7-9-22(10-8-21)17-18-5-2-6-19-17/h2,5-6,12H,3-4,7-11H2,1H3
InChIKeyBIVHHPVHKJAGFJ-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.55
Rot. Bonds2

About (5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 17254479) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID17254479
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC1CCc2onc(C(=O)N3CCN(c4ncccn4)CC3)c2C1
InChIInChI=1S/C17H21N5O2/c1-12-3-4-14-13(11-12)15(20-24-14)16(23)21-7-9-22(10-8-21)17-18-5-2-6-19-17/h2,5-6,12H,3-4,7-11H2,1H3
InChIKeyBIVHHPVHKJAGFJ-UHFFFAOYSA-N
XLogP1.55
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-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 (5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 17254479) is (5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CC1CCc2onc(C(=O)N3CCN(c4ncccn4)CC3)c2C1.
What is the InChIKey of (5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BIVHHPVHKJAGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12-3-4-14-13(11-12)15(20-24-14)16(23)21-7-9-22(10-8-21)17-18-5-2-6-19-17/h2,5-6,12H,3-4,7-11H2,1H3.
What are the key properties of (5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 327.39 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 17254479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).