3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione

C22H22F3N5O4 — CID 10005243

IUPAC3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione
SMILESCCCc1c(OCCCN2C(=O)CCN(c3ncccn3)C2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H22F3N5O4/c1-2-5-14-16(7-6-15-18(14)34-28-19(15)22(23,24)25)33-13-4-11-29-17(31)8-12-30(21(29)32)20-26-9-3-10-27-20/h3,6-7,9-10H,2,4-5,8,11-13H2,1H3
InChIKeyFVRFUVXSXPDRGD-UHFFFAOYSA-N
MW477.44 g/mol
LogP4.22
Rot. Bonds8

About 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione

3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione (PubChem CID 10005243) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione
PubChem CID10005243
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione
SMILESCCCc1c(OCCCN2C(=O)CCN(c3ncccn3)C2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H22F3N5O4/c1-2-5-14-16(7-6-15-18(14)34-28-19(15)22(23,24)25)33-13-4-11-29-17(31)8-12-30(21(29)32)20-26-9-3-10-27-20/h3,6-7,9-10H,2,4-5,8,11-13H2,1H3
InChIKeyFVRFUVXSXPDRGD-UHFFFAOYSA-N
XLogP4.22
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
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-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione?
The IUPAC name of 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione (CID 10005243) is 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione is CCCc1c(OCCCN2C(=O)CCN(c3ncccn3)C2=O)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione?
The InChIKey is FVRFUVXSXPDRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4/c1-2-5-14-16(7-6-15-18(14)34-28-19(15)22(23,24)25)33-13-4-11-29-17(31)8-12-30(21(29)32)20-26-9-3-10-27-20/h3,6-7,9-10H,2,4-5,8,11-13H2,1H3.
What are the key properties of 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione?
3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione has a molecular weight of 477.44 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 10005243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).