5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide

C18H18F3N5O4 — CID 129094591

IUPAC5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide
SMILESCNc1nc(Nc2cc3c(cc2OC)C(=O)C(C(=O)N(C)C)O3)ncc1C(F)(F)F
InChIInChI=1S/C18H18F3N5O4/c1-22-15-9(18(19,20)21)7-23-17(25-15)24-10-6-11-8(5-12(10)29-4)13(27)14(30-11)16(28)26(2)3/h5-7,14H,1-4H3,(H2,22,23,24,25)
InChIKeyONSORKSQINFJPZ-UHFFFAOYSA-N
MW425.37 g/mol
LogP2.32
Rot. Bonds5

About 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide

5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide (PubChem CID 129094591) has the molecular formula C18H18F3N5O4 and a molecular weight of 425.37 g/mol. Its IUPAC name is 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide
PubChem CID129094591
Molecular FormulaC18H18F3N5O4
Molecular Weight425.37 g/mol
Exact Mass425.13
IUPAC Name5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide
SMILESCNc1nc(Nc2cc3c(cc2OC)C(=O)C(C(=O)N(C)C)O3)ncc1C(F)(F)F
InChIInChI=1S/C18H18F3N5O4/c1-22-15-9(18(19,20)21)7-23-17(25-15)24-10-6-11-8(5-12(10)29-4)13(27)14(30-11)16(28)26(2)3/h5-7,14H,1-4H3,(H2,22,23,24,25)
InChIKeyONSORKSQINFJPZ-UHFFFAOYSA-N
XLogP2.32
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide?
The IUPAC name of 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide (CID 129094591) is 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide is CNc1nc(Nc2cc3c(cc2OC)C(=O)C(C(=O)N(C)C)O3)ncc1C(F)(F)F.
What is the InChIKey of 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide?
The InChIKey is ONSORKSQINFJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O4/c1-22-15-9(18(19,20)21)7-23-17(25-15)24-10-6-11-8(5-12(10)29-4)13(27)14(30-11)16(28)26(2)3/h5-7,14H,1-4H3,(H2,22,23,24,25).
What are the key properties of 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide?
5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide has a molecular weight of 425.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 129094591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).