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

C16H19N5O2 — CID 56816993

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19N5O2/c22-15(14-12-4-1-2-5-13(12)23-19-14)20-8-10-21(11-9-20)16-17-6-3-7-18-16/h3,6-7H,1-2,4-5,8-11H2
InChIKeyOILNKWOHTPDTJZ-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.31
Rot. Bonds2

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

(4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 56816993) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name(4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID56816993
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19N5O2/c22-15(14-12-4-1-2-5-13(12)23-19-14)20-8-10-21(11-9-20)16-17-6-3-7-18-16/h3,6-7H,1-2,4-5,8-11H2
InChIKeyOILNKWOHTPDTJZ-UHFFFAOYSA-N
XLogP1.31
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 56816993) is (4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for (4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for (4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is O=C(c1noc2c1CCCC2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is OILNKWOHTPDTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c22-15(14-12-4-1-2-5-13(12)23-19-14)20-8-10-21(11-9-20)16-17-6-3-7-18-16/h3,6-7H,1-2,4-5,8-11H2.
What are the key properties of (4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
(4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 313.36 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 56816993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).