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

C17H21N5O2 — CID 29056627

IUPAC[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESC[C@@H]1CCc2onc(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/t12-/m1/s1
InChIKeyBIVHHPVHKJAGFJ-GFCCVEGCSA-N
MW327.39 g/mol
LogP1.55
Rot. Bonds2

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

[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 29056627) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID29056627
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESC[C@@H]1CCc2onc(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/t12-/m1/s1
InChIKeyBIVHHPVHKJAGFJ-GFCCVEGCSA-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

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 29056627) is [(5R)-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 [(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is C[C@@H]1CCc2onc(C(=O)N3CCN(c4ncccn4)CC3)c2C1.
What is the InChIKey of [(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BIVHHPVHKJAGFJ-GFCCVEGCSA-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/t12-/m1/s1.
What are the key properties of [(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[(5R)-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 [(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 29056627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).