4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide

C23H32FN5O — CID 83286372

IUPAC4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(C(C)CC)nc(C)c2Cc2ccccc2F)CC1
InChIInChI=1S/C23H32FN5O/c1-5-16(3)21-26-17(4)19(15-18-9-7-8-10-20(18)24)22(27-21)28-11-13-29(14-12-28)23(30)25-6-2/h7-10,16H,5-6,11-15H2,1-4H3,(H,25,30)
InChIKeyMEGURYITMVNREL-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.88
Rot. Bonds6

About 4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide

4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide (PubChem CID 83286372) has the molecular formula C23H32FN5O and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
PubChem CID83286372
Molecular FormulaC23H32FN5O
Molecular Weight413.54 g/mol
Exact Mass413.26
IUPAC Name4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(C(C)CC)nc(C)c2Cc2ccccc2F)CC1
InChIInChI=1S/C23H32FN5O/c1-5-16(3)21-26-17(4)19(15-18-9-7-8-10-20(18)24)22(27-21)28-11-13-29(14-12-28)23(30)25-6-2/h7-10,16H,5-6,11-15H2,1-4H3,(H,25,30)
InChIKeyMEGURYITMVNREL-UHFFFAOYSA-N
XLogP3.88
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide with MolForge

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Related Compounds

[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 83286351
4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286373
N-ethyl-4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide
CID 83280659
4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 83283147
N-ethyl-4-[6-methyl-5-[(4-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide
CID 91633100
[4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
CID 83286531
4-[2-butan-2-yl-6-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 83280590
(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122033
1-[4-[2-butan-2-yl-6-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 83279806
1-[4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90488154
N-tert-butyl-4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 91633026
cyclopropyl-[4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83286462

Frequently Asked Questions

What is the IUPAC name of 4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide (CID 83286372) is 4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2nc(C(C)CC)nc(C)c2Cc2ccccc2F)CC1.
What is the InChIKey of 4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is MEGURYITMVNREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O/c1-5-16(3)21-26-17(4)19(15-18-9-7-8-10-20(18)24)22(27-21)28-11-13-29(14-12-28)23(30)25-6-2/h7-10,16H,5-6,11-15H2,1-4H3,(H,25,30).
What are the key properties of 4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide?
4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 83286372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).