[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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Related Compounds

[4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
CID 123738216
[4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
CID 123175393
[4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate
CID 123173461
2-[[1-[2-(aminomethyl)-4-fluorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
CID 174613516
4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methylpyridin-3-amine
CID 170175766
4-[4-(ethylaminomethyl)piperidin-1-yl]-3-fluorobenzamide
CID 80551926
4-(4-benzylpiperidin-1-yl)-3-fluorobenzamide
CID 91071189
2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl carbamate
CID 175030898
1-(2,4-difluorophenyl)piperidin-4-ol
CID 10584688
2-(4-aminopiperidin-1-yl)-5-fluorobenzamide
CID 55232289
2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide
CID 90900812
3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 76903867

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).