[4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate

C20H22F2N4O3 — CID 123740902

IUPAC[4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(CC2CCN(c3ccc(F)cc3F)CC2)nc1C(N)=O
InChIInChI=1S/C20H22F2N4O3/c1-11-19(29-12(2)27)18(20(23)28)25-17(24-11)9-13-5-7-26(8-6-13)16-4-3-14(21)10-15(16)22/h3-4,10,13H,5-9H2,1-2H3,(H2,23,28)
InChIKeyQKLROOJTMMMTMM-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.55
Rot. Bonds5

About [4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate

[4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate (PubChem CID 123740902) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is [4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
PubChem CID123740902
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name[4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(CC2CCN(c3ccc(F)cc3F)CC2)nc1C(N)=O
InChIInChI=1S/C20H22F2N4O3/c1-11-19(29-12(2)27)18(20(23)28)25-17(24-11)9-13-5-7-26(8-6-13)16-4-3-14(21)10-15(16)22/h3-4,10,13H,5-9H2,1-2H3,(H2,23,28)
InChIKeyQKLROOJTMMMTMM-UHFFFAOYSA-N
XLogP2.55
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate?
The IUPAC name of [4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate (CID 123740902) is [4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate.
What is the SMILES notation for [4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate?
The canonical SMILES for [4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate is CC(=O)Oc1c(C)nc(CC2CCN(c3ccc(F)cc3F)CC2)nc1C(N)=O.
What is the InChIKey of [4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate?
The InChIKey is QKLROOJTMMMTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-11-19(29-12(2)27)18(20(23)28)25-17(24-11)9-13-5-7-26(8-6-13)16-4-3-14(21)10-15(16)22/h3-4,10,13H,5-9H2,1-2H3,(H2,23,28).
What are the key properties of [4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate?
[4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate has a molecular weight of 404.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate is sourced from PubChem (CID 123740902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).