4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide

C23H32FN5O — CID 83286253

IUPAC4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCc1nc(C(C)C)c(Cc2ccc(F)cc2)c(N2CCN(C(=O)NC(C)C)CC2)n1
InChIInChI=1S/C23H32FN5O/c1-15(2)21-20(14-18-6-8-19(24)9-7-18)22(27-17(5)26-21)28-10-12-29(13-11-28)23(30)25-16(3)4/h6-9,15-16H,10-14H2,1-5H3,(H,25,30)
InChIKeyMKWIYDVQKNZVOX-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.88
Rot. Bonds5

About 4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide

4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 83286253) has the molecular formula C23H32FN5O and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID83286253
Molecular FormulaC23H32FN5O
Molecular Weight413.54 g/mol
Exact Mass413.26
IUPAC Name4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCc1nc(C(C)C)c(Cc2ccc(F)cc2)c(N2CCN(C(=O)NC(C)C)CC2)n1
InChIInChI=1S/C23H32FN5O/c1-15(2)21-20(14-18-6-8-19(24)9-7-18)22(27-17(5)26-21)28-10-12-29(13-11-28)23(30)25-16(3)4/h6-9,15-16H,10-14H2,1-5H3,(H,25,30)
InChIKeyMKWIYDVQKNZVOX-UHFFFAOYSA-N
XLogP3.88
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide (CID 83286253) is 4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide is Cc1nc(C(C)C)c(Cc2ccc(F)cc2)c(N2CCN(C(=O)NC(C)C)CC2)n1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is MKWIYDVQKNZVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O/c1-15(2)21-20(14-18-6-8-19(24)9-7-18)22(27-17(5)26-21)28-10-12-29(13-11-28)23(30)25-16(3)4/h6-9,15-16H,10-14H2,1-5H3,(H,25,30).
What are the key properties of 4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 83286253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).