N-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide

C23H26FN5O4 — CID 71466090

IUPACN-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(F)cc2)cc(C2=NOC(C3CCN(C(=O)CO)CC3)C2)n1
InChIInChI=1S/C23H26FN5O4/c1-14-26-18(10-20(27-14)23(32)25-12-15-2-4-17(24)5-3-15)19-11-21(33-28-19)16-6-8-29(9-7-16)22(31)13-30/h2-5,10,16,21,30H,6-9,11-13H2,1H3,(H,25,32)
InChIKeyRUUISHLXIGXBOL-UHFFFAOYSA-N
MW455.49 g/mol
LogP1.58
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 71466090) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
PubChem CID71466090
Molecular FormulaC23H26FN5O4
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC NameN-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(F)cc2)cc(C2=NOC(C3CCN(C(=O)CO)CC3)C2)n1
InChIInChI=1S/C23H26FN5O4/c1-14-26-18(10-20(27-14)23(32)25-12-15-2-4-17(24)5-3-15)19-11-21(33-28-19)16-6-8-29(9-7-16)22(31)13-30/h2-5,10,16,21,30H,6-9,11-13H2,1H3,(H,25,32)
InChIKeyRUUISHLXIGXBOL-UHFFFAOYSA-N
XLogP1.58
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-[(5R)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate
CID 89184356
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 71465895
6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 71466027
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-piperidin-4-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide;hydrochloride
CID 71466164
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[(2-hydroxyacetyl)amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 71465810
N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89156873
6-[5-[4-(acetamidomethyl)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 89184205
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89157228
N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89184240
N-[(3-fluorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89388165
6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 89184502
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
CID 89184189

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (CID 71466090) is N-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is Cc1nc(C(=O)NCc2ccc(F)cc2)cc(C2=NOC(C3CCN(C(=O)CO)CC3)C2)n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is RUUISHLXIGXBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-14-26-18(10-20(27-14)23(32)25-12-15-2-4-17(24)5-3-15)19-11-21(33-28-19)16-6-8-29(9-7-16)22(31)13-30/h2-5,10,16,21,30H,6-9,11-13H2,1H3,(H,25,32).
What are the key properties of N-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-[5-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 71466090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).