4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide

C21H25FN6O — CID 44563178

IUPAC4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide
SMILESCc1cc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)ccc1C(=O)N(C)C
InChIInChI=1S/C21H25FN6O/c1-12(2)28-14(4)23-11-18(28)19-17(22)10-24-21(26-19)25-15-7-8-16(13(3)9-15)20(29)27(5)6/h7-12H,1-6H3,(H,24,25,26)
InChIKeyHJQWAOOLYPCQMS-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.12
Rot. Bonds5

About 4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide

4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide (PubChem CID 44563178) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide.

Molecular Properties

Compound Name4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide
PubChem CID44563178
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide
SMILESCc1cc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)ccc1C(=O)N(C)C
InChIInChI=1S/C21H25FN6O/c1-12(2)28-14(4)23-11-18(28)19-17(22)10-24-21(26-19)25-15-7-8-16(13(3)9-15)20(29)27(5)6/h7-12H,1-6H3,(H,24,25,26)
InChIKeyHJQWAOOLYPCQMS-UHFFFAOYSA-N
XLogP4.12
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide?
The IUPAC name of 4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide (CID 44563178) is 4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide.
What is the SMILES notation for 4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide?
The canonical SMILES for 4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide is Cc1cc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)ccc1C(=O)N(C)C.
What is the InChIKey of 4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide?
The InChIKey is HJQWAOOLYPCQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-12(2)28-14(4)23-11-18(28)19-17(22)10-24-21(26-19)25-15-7-8-16(13(3)9-15)20(29)27(5)6/h7-12H,1-6H3,(H,24,25,26).
What are the key properties of 4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide?
4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide has a molecular weight of 396.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide is sourced from PubChem (CID 44563178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).