1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione

C18H14F3N3O4 — CID 15029565

IUPAC1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCN1C(=O)C(C)Oc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C18H14F3N3O4/c1-4-7-23-12-8-11(5-6-13(12)28-10(2)16(23)26)24-15(25)9-14(18(19,20)21)22(3)17(24)27/h1,5-6,8-10H,7H2,2-3H3
InChIKeyKIQLFNLRNHWYKJ-UHFFFAOYSA-N
MW393.32 g/mol
LogP1.30
Rot. Bonds2

About 1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione

1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15029565) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is 1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15029565
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCN1C(=O)C(C)Oc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C18H14F3N3O4/c1-4-7-23-12-8-11(5-6-13(12)28-10(2)16(23)26)24-15(25)9-14(18(19,20)21)22(3)17(24)27/h1,5-6,8-10H,7H2,2-3H3
InChIKeyKIQLFNLRNHWYKJ-UHFFFAOYSA-N
XLogP1.30
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15029565) is 1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is C#CCN1C(=O)C(C)Oc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of 1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is KIQLFNLRNHWYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c1-4-7-23-12-8-11(5-6-13(12)28-10(2)16(23)26)24-15(25)9-14(18(19,20)21)22(3)17(24)27/h1,5-6,8-10H,7H2,2-3H3.
What are the key properties of 1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 393.32 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15029565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).