3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

C18H20FN7O — CID 121496657

IUPAC3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(-c2ncc(F)c(N(C)C)n2)c1)c1ncnn1C
InChIInChI=1S/C18H20FN7O/c1-11(16-21-10-22-26(16)4)23-18(27)13-7-5-6-12(8-13)15-20-9-14(19)17(24-15)25(2)3/h5-11H,1-4H3,(H,23,27)
InChIKeyDKOOXMVICFWQIN-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.97
Rot. Bonds5

About 3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 121496657) has the molecular formula C18H20FN7O and a molecular weight of 369.40 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID121496657
Molecular FormulaC18H20FN7O
Molecular Weight369.40 g/mol
Exact Mass369.17
IUPAC Name3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(-c2ncc(F)c(N(C)C)n2)c1)c1ncnn1C
InChIInChI=1S/C18H20FN7O/c1-11(16-21-10-22-26(16)4)23-18(27)13-7-5-6-12(8-13)15-20-9-14(19)17(24-15)25(2)3/h5-11H,1-4H3,(H,23,27)
InChIKeyDKOOXMVICFWQIN-UHFFFAOYSA-N
XLogP1.97
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 121496657) is 3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is CC(NC(=O)c1cccc(-c2ncc(F)c(N(C)C)n2)c1)c1ncnn1C.
What is the InChIKey of 3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is DKOOXMVICFWQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O/c1-11(16-21-10-22-26(16)4)23-18(27)13-7-5-6-12(8-13)15-20-9-14(19)17(24-15)25(2)3/h5-11H,1-4H3,(H,23,27).
What are the key properties of 3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 369.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 121496657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).