3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide

C20H25BrFN5O — CID 68981774

IUPAC3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
SMILESCc1cnc(N(C)C)nc1NC1CCC(NC(=O)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C20H25BrFN5O/c1-12-11-23-20(27(2)3)26-18(12)24-14-5-7-15(8-6-14)25-19(28)13-4-9-17(22)16(21)10-13/h4,9-11,14-15H,5-8H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyXJEVVVBHPCXUHR-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.91
Rot. Bonds5

About 3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide

3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide (PubChem CID 68981774) has the molecular formula C20H25BrFN5O and a molecular weight of 450.36 g/mol. Its IUPAC name is 3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
PubChem CID68981774
Molecular FormulaC20H25BrFN5O
Molecular Weight450.36 g/mol
Exact Mass449.12
IUPAC Name3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
SMILESCc1cnc(N(C)C)nc1NC1CCC(NC(=O)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C20H25BrFN5O/c1-12-11-23-20(27(2)3)26-18(12)24-14-5-7-15(8-6-14)25-19(28)13-4-9-17(22)16(21)10-13/h4,9-11,14-15H,5-8H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyXJEVVVBHPCXUHR-UHFFFAOYSA-N
XLogP3.91
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The IUPAC name of 3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide (CID 68981774) is 3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide is Cc1cnc(N(C)C)nc1NC1CCC(NC(=O)c2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The InChIKey is XJEVVVBHPCXUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFN5O/c1-12-11-23-20(27(2)3)26-18(12)24-14-5-7-15(8-6-14)25-19(28)13-4-9-17(22)16(21)10-13/h4,9-11,14-15H,5-8H2,1-3H3,(H,25,28)(H,23,24,26).
What are the key properties of 3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide has a molecular weight of 450.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide is sourced from PubChem (CID 68981774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).