benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate

C23H22F2N4O2 — CID 118023241

IUPACbenzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ncc(C(F)(F)c3ccccc3)cn2)CC1
InChIInChI=1S/C23H22F2N4O2/c24-23(25,19-9-5-2-6-10-19)20-15-26-21(27-16-20)28-11-13-29(14-12-28)22(30)31-17-18-7-3-1-4-8-18/h1-10,15-16H,11-14,17H2
InChIKeyXJNOXGYTWXZIMC-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.08
Rot. Bonds5

About benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate

benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 118023241) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID118023241
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Namebenzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ncc(C(F)(F)c3ccccc3)cn2)CC1
InChIInChI=1S/C23H22F2N4O2/c24-23(25,19-9-5-2-6-10-19)20-15-26-21(27-16-20)28-11-13-29(14-12-28)22(30)31-17-18-7-3-1-4-8-18/h1-10,15-16H,11-14,17H2
InChIKeyXJNOXGYTWXZIMC-UHFFFAOYSA-N
XLogP4.08
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 118023241) is benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2ncc(C(F)(F)c3ccccc3)cn2)CC1.
What is the InChIKey of benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is XJNOXGYTWXZIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c24-23(25,19-9-5-2-6-10-19)20-15-26-21(27-16-20)28-11-13-29(14-12-28)22(30)31-17-18-7-3-1-4-8-18/h1-10,15-16H,11-14,17H2.
What are the key properties of benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate?
benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118023241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).