[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C19H17Cl2N5O2 — CID 1094870

IUPAC[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H17Cl2N5O2/c1-12-15(17(24-28-12)16-13(20)4-2-5-14(16)21)18(27)25-8-10-26(11-9-25)19-22-6-3-7-23-19/h2-7H,8-11H2,1H3
InChIKeyDGIZCVFVIIKWQV-UHFFFAOYSA-N
MW418.28 g/mol
LogP3.71
Rot. Bonds3

About [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 1094870) has the molecular formula C19H17Cl2N5O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID1094870
Molecular FormulaC19H17Cl2N5O2
Molecular Weight418.28 g/mol
Exact Mass417.08
IUPAC Name[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H17Cl2N5O2/c1-12-15(17(24-28-12)16-13(20)4-2-5-14(16)21)18(27)25-8-10-26(11-9-25)19-22-6-3-7-23-19/h2-7H,8-11H2,1H3
InChIKeyDGIZCVFVIIKWQV-UHFFFAOYSA-N
XLogP3.71
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 1094870) is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is DGIZCVFVIIKWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O2/c1-12-15(17(24-28-12)16-13(20)4-2-5-14(16)21)18(27)25-8-10-26(11-9-25)19-22-6-3-7-23-19/h2-7H,8-11H2,1H3.
What are the key properties of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 418.28 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 1094870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).