3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

C20H28F3N9O2 — CID 155270446

IUPAC3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCN1CCC(n2ncc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)n2)CC1
InChIInChI=1S/C20H28F3N9O2/c1-30-9-4-14(5-10-30)32-26-13-16(29-32)27-18-25-12-15(20(21,22)23)17(28-18)24-6-2-7-31-8-3-11-34-19(31)33/h12-14H,2-11H2,1H3,(H2,24,25,27,28,29)
InChIKeyQCEZHXLTEMRDGU-UHFFFAOYSA-N
MW483.50 g/mol
LogP2.74
Rot. Bonds8

About 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155270446) has the molecular formula C20H28F3N9O2 and a molecular weight of 483.50 g/mol. Its IUPAC name is 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
PubChem CID155270446
Molecular FormulaC20H28F3N9O2
Molecular Weight483.50 g/mol
Exact Mass483.23
IUPAC Name3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCN1CCC(n2ncc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)n2)CC1
InChIInChI=1S/C20H28F3N9O2/c1-30-9-4-14(5-10-30)32-26-13-16(29-32)27-18-25-12-15(20(21,22)23)17(28-18)24-6-2-7-31-8-3-11-34-19(31)33/h12-14H,2-11H2,1H3,(H2,24,25,27,28,29)
InChIKeyQCEZHXLTEMRDGU-UHFFFAOYSA-N
XLogP2.74
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155270446) is 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CN1CCC(n2ncc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)n2)CC1.
What is the InChIKey of 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The InChIKey is QCEZHXLTEMRDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N9O2/c1-30-9-4-14(5-10-30)32-26-13-16(29-32)27-18-25-12-15(20(21,22)23)17(28-18)24-6-2-7-31-8-3-11-34-19(31)33/h12-14H,2-11H2,1H3,(H2,24,25,27,28,29).
What are the key properties of 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 483.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155270446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).