(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone

C17H21N5O2 — CID 71451535

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCCC2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H21N5O2/c23-16(15-13-5-2-1-3-6-14(13)24-20-15)21-9-11-22(12-10-21)17-18-7-4-8-19-17/h4,7-8H,1-3,5-6,9-12H2
InChIKeyCJCXHUWEFDHPRY-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.70
Rot. Bonds2

About (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone

(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone (PubChem CID 71451535) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone.

Molecular Properties

Compound Name(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
PubChem CID71451535
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCCC2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H21N5O2/c23-16(15-13-5-2-1-3-6-14(13)24-20-15)21-9-11-22(12-10-21)17-18-7-4-8-19-17/h4,7-8H,1-3,5-6,9-12H2
InChIKeyCJCXHUWEFDHPRY-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
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)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone?
The IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone (CID 71451535) is (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone.
What is the SMILES notation for (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone?
The canonical SMILES for (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone is O=C(c1noc2c1CCCCC2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone?
The InChIKey is CJCXHUWEFDHPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-16(15-13-5-2-1-3-6-14(13)24-20-15)21-9-11-22(12-10-21)17-18-7-4-8-19-17/h4,7-8H,1-3,5-6,9-12H2.
What are the key properties of (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone?
(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone has a molecular weight of 327.39 g/mol, XLogP of 1.70, 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)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone is sourced from PubChem (CID 71451535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).