2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide

C18H19FN6O — CID 44563144

IUPAC2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(N)=O)c(F)c3)n2)n1C(C)C
InChIInChI=1S/C18H19FN6O/c1-10(2)25-11(3)22-9-16(25)15-6-7-21-18(24-15)23-12-4-5-13(17(20)26)14(19)8-12/h4-10H,1-3H3,(H2,20,26)(H,21,23,24)
InChIKeyBPYCWQSOZDKONE-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.21
Rot. Bonds5

About 2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide

2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 44563144) has the molecular formula C18H19FN6O and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID44563144
Molecular FormulaC18H19FN6O
Molecular Weight354.39 g/mol
Exact Mass354.16
IUPAC Name2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(N)=O)c(F)c3)n2)n1C(C)C
InChIInChI=1S/C18H19FN6O/c1-10(2)25-11(3)22-9-16(25)15-6-7-21-18(24-15)23-12-4-5-13(17(20)26)14(19)8-12/h4-10H,1-3H3,(H2,20,26)(H,21,23,24)
InChIKeyBPYCWQSOZDKONE-UHFFFAOYSA-N
XLogP3.21
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide (CID 44563144) is 2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide is Cc1ncc(-c2ccnc(Nc3ccc(C(N)=O)c(F)c3)n2)n1C(C)C.
What is the InChIKey of 2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is BPYCWQSOZDKONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O/c1-10(2)25-11(3)22-9-16(25)15-6-7-21-18(24-15)23-12-4-5-13(17(20)26)14(19)8-12/h4-10H,1-3H3,(H2,20,26)(H,21,23,24).
What are the key properties of 2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 354.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 44563144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).