[2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

C26H24FN5O2 — CID 118020740

IUPAC[2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCCOC2Cn2cc(-c3ccc(F)cc3)cn2)c1
InChIInChI=1S/C26H24FN5O2/c1-18-4-9-22(25-28-10-2-11-29-25)23(14-18)26(33)32-12-3-13-34-24(32)17-31-16-20(15-30-31)19-5-7-21(27)8-6-19/h2,4-11,14-16,24H,3,12-13,17H2,1H3
InChIKeyLHSPBVKFWDHYSG-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.34
Rot. Bonds5

About [2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

[2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118020740) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID118020740
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name[2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCCOC2Cn2cc(-c3ccc(F)cc3)cn2)c1
InChIInChI=1S/C26H24FN5O2/c1-18-4-9-22(25-28-10-2-11-29-25)23(14-18)26(33)32-12-3-13-34-24(32)17-31-16-20(15-30-31)19-5-7-21(27)8-6-19/h2,4-11,14-16,24H,3,12-13,17H2,1H3
InChIKeyLHSPBVKFWDHYSG-UHFFFAOYSA-N
XLogP4.34
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 118020740) is [2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCCOC2Cn2cc(-c3ccc(F)cc3)cn2)c1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is LHSPBVKFWDHYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-18-4-9-22(25-28-10-2-11-29-25)23(14-18)26(33)32-12-3-13-34-24(32)17-31-16-20(15-30-31)19-5-7-21(27)8-6-19/h2,4-11,14-16,24H,3,12-13,17H2,1H3.
What are the key properties of [2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 457.51 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118020740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).