2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one

C14H11F3N4O2 — CID 42943694

IUPAC2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Nc3nccc(C(F)(F)F)n3)cc2NC1=O
InChIInChI=1S/C14H11F3N4O2/c1-7-12(22)20-9-6-8(2-3-10(9)23-7)19-13-18-5-4-11(21-13)14(15,16)17/h2-7H,1H3,(H,20,22)(H,18,19,21)
InChIKeyVXGRZSFAXFBLQJ-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.96
Rot. Bonds2

About 2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one

2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 42943694) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID42943694
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Nc3nccc(C(F)(F)F)n3)cc2NC1=O
InChIInChI=1S/C14H11F3N4O2/c1-7-12(22)20-9-6-8(2-3-10(9)23-7)19-13-18-5-4-11(21-13)14(15,16)17/h2-7H,1H3,(H,20,22)(H,18,19,21)
InChIKeyVXGRZSFAXFBLQJ-UHFFFAOYSA-N
XLogP2.96
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one (CID 42943694) is 2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(Nc3nccc(C(F)(F)F)n3)cc2NC1=O.
What is the InChIKey of 2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is VXGRZSFAXFBLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c1-7-12(22)20-9-6-8(2-3-10(9)23-7)19-13-18-5-4-11(21-13)14(15,16)17/h2-7H,1H3,(H,20,22)(H,18,19,21).
What are the key properties of 2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 324.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 42943694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).