6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one

C18H20F3N5O3 — CID 71577749

IUPAC6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one
SMILESCNc1nc(Nc2cc3c(cc2OC)N(C)C(=O)C(C)(C)O3)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c1-17(2)15(27)26(4)11-7-12(28-5)10(6-13(11)29-17)24-16-23-8-9(18(19,20)21)14(22-3)25-16/h6-8H,1-5H3,(H2,22,23,24,25)
InChIKeyDBXZYKZBALKASK-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.42
Rot. Bonds4

About 6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one

6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one (PubChem CID 71577749) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one
PubChem CID71577749
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one
SMILESCNc1nc(Nc2cc3c(cc2OC)N(C)C(=O)C(C)(C)O3)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c1-17(2)15(27)26(4)11-7-12(28-5)10(6-13(11)29-17)24-16-23-8-9(18(19,20)21)14(22-3)25-16/h6-8H,1-5H3,(H2,22,23,24,25)
InChIKeyDBXZYKZBALKASK-UHFFFAOYSA-N
XLogP3.42
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one?
The IUPAC name of 6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one (CID 71577749) is 6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one is CNc1nc(Nc2cc3c(cc2OC)N(C)C(=O)C(C)(C)O3)ncc1C(F)(F)F.
What is the InChIKey of 6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one?
The InChIKey is DBXZYKZBALKASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c1-17(2)15(27)26(4)11-7-12(28-5)10(6-13(11)29-17)24-16-23-8-9(18(19,20)21)14(22-3)25-16/h6-8H,1-5H3,(H2,22,23,24,25).
What are the key properties of 6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one?
6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one has a molecular weight of 411.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,2,4-trimethyl-7-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one is sourced from PubChem (CID 71577749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).