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

C18H18F3N5O3 — CID 71578064

IUPAC5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide
SMILESCNc1nc(Nc2cc3occ(C(=O)N(C)C)c3cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C18H18F3N5O3/c1-22-15-11(18(19,20)21)7-23-17(25-15)24-12-6-13-9(5-14(12)28-4)10(8-29-13)16(27)26(2)3/h5-8H,1-4H3,(H2,22,23,24,25)
InChIKeyJAGBTRUZEXCMII-UHFFFAOYSA-N
MW409.37 g/mol
LogP3.74
Rot. Bonds5

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

5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide (PubChem CID 71578064) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide
PubChem CID71578064
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide
SMILESCNc1nc(Nc2cc3occ(C(=O)N(C)C)c3cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C18H18F3N5O3/c1-22-15-11(18(19,20)21)7-23-17(25-15)24-12-6-13-9(5-14(12)28-4)10(8-29-13)16(27)26(2)3/h5-8H,1-4H3,(H2,22,23,24,25)
InChIKeyJAGBTRUZEXCMII-UHFFFAOYSA-N
XLogP3.74
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide (CID 71578064) is 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide is CNc1nc(Nc2cc3occ(C(=O)N(C)C)c3cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide?
The InChIKey is JAGBTRUZEXCMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c1-22-15-11(18(19,20)21)7-23-17(25-15)24-12-6-13-9(5-14(12)28-4)10(8-29-13)16(27)26(2)3/h5-8H,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]-1-benzofuran-3-carboxamide?
5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71578064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).