5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid

C17H17F3N4O3 — CID 54761046

IUPAC5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid
SMILESCC1(c2cccc(-c3cncnc3)c2)COCC(N)=N1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O.C2HF3O2/c1-15(9-20-8-14(16)19-15)13-4-2-3-11(5-13)12-6-17-10-18-7-12;3-2(4,5)1(6)7/h2-7,10H,8-9H2,1H3,(H2,16,19);(H,6,7)
InChIKeyBJAMWWPNFVDSTB-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.38
Rot. Bonds2

About 5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid

5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 54761046) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is 5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID54761046
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid
SMILESCC1(c2cccc(-c3cncnc3)c2)COCC(N)=N1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O.C2HF3O2/c1-15(9-20-8-14(16)19-15)13-4-2-3-11(5-13)12-6-17-10-18-7-12;3-2(4,5)1(6)7/h2-7,10H,8-9H2,1H3,(H2,16,19);(H,6,7)
InChIKeyBJAMWWPNFVDSTB-UHFFFAOYSA-N
XLogP2.38
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid (CID 54761046) is 5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid is CC1(c2cccc(-c3cncnc3)c2)COCC(N)=N1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BJAMWWPNFVDSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O.C2HF3O2/c1-15(9-20-8-14(16)19-15)13-4-2-3-11(5-13)12-6-17-10-18-7-12;3-2(4,5)1(6)7/h2-7,10H,8-9H2,1H3,(H2,16,19);(H,6,7).
What are the key properties of 5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid?
5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 382.34 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54761046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).