3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide

C16H22N6O2 — CID 39540809

IUPAC3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCCCN2CCN(c3ncccn3)CC2)on1
InChIInChI=1S/C16H22N6O2/c1-13-12-14(24-20-13)15(23)17-6-3-7-21-8-10-22(11-9-21)16-18-4-2-5-19-16/h2,4-5,12H,3,6-11H2,1H3,(H,17,23)
InChIKeyJPPDNQKVSIWPBJ-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.72
Rot. Bonds6

About 3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide

3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide (PubChem CID 39540809) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide
PubChem CID39540809
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCCCN2CCN(c3ncccn3)CC2)on1
InChIInChI=1S/C16H22N6O2/c1-13-12-14(24-20-13)15(23)17-6-3-7-21-8-10-22(11-9-21)16-18-4-2-5-19-16/h2,4-5,12H,3,6-11H2,1H3,(H,17,23)
InChIKeyJPPDNQKVSIWPBJ-UHFFFAOYSA-N
XLogP0.72
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide (CID 39540809) is 3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NCCCN2CCN(c3ncccn3)CC2)on1.
What is the InChIKey of 3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide?
The InChIKey is JPPDNQKVSIWPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-13-12-14(24-20-13)15(23)17-6-3-7-21-8-10-22(11-9-21)16-18-4-2-5-19-16/h2,4-5,12H,3,6-11H2,1H3,(H,17,23).
What are the key properties of 3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide?
3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 39540809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).