6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide

C25H30FN5O3 — CID 89388209

IUPAC6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCC(=O)N[C@H]1CCCCC1C1CC(c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(C)n2)=NO1
InChIInChI=1S/C25H30FN5O3/c1-14-10-17(8-9-19(14)26)13-27-25(33)23-11-21(28-15(2)29-23)22-12-24(34-31-22)18-6-4-5-7-20(18)30-16(3)32/h8-11,18,20,24H,4-7,12-13H2,1-3H3,(H,27,33)(H,30,32)/t18?,20-,24?/m0/s1
InChIKeySMGPSOINZVAZJY-WLBKGHODSA-N
MW467.55 g/mol
LogP3.35
Rot. Bonds6

About 6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide

6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 89388209) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is 6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID89388209
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCC(=O)N[C@H]1CCCCC1C1CC(c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(C)n2)=NO1
InChIInChI=1S/C25H30FN5O3/c1-14-10-17(8-9-19(14)26)13-27-25(33)23-11-21(28-15(2)29-23)22-12-24(34-31-22)18-6-4-5-7-20(18)30-16(3)32/h8-11,18,20,24H,4-7,12-13H2,1-3H3,(H,27,33)(H,30,32)/t18?,20-,24?/m0/s1
InChIKeySMGPSOINZVAZJY-WLBKGHODSA-N
XLogP3.35
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 89388209) is 6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide is CC(=O)N[C@H]1CCCCC1C1CC(c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(C)n2)=NO1.
What is the InChIKey of 6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is SMGPSOINZVAZJY-WLBKGHODSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-14-10-17(8-9-19(14)26)13-27-25(33)23-11-21(28-15(2)29-23)22-12-24(34-31-22)18-6-4-5-7-20(18)30-16(3)32/h8-11,18,20,24H,4-7,12-13H2,1-3H3,(H,27,33)(H,30,32)/t18?,20-,24?/m0/s1.
What are the key properties of 6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2S)-2-acetamidocyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 89388209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).