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

C21H23FN4O5 — CID 89388165

IUPACN-[(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
SMILESCc1nc(C(=O)NCc2cccc(F)c2)cc(C2=NOC([C@H]3CO[C@H](CO)CO3)C2)n1
InChIInChI=1S/C21H23FN4O5/c1-12-24-16(17-7-19(31-26-17)20-11-29-15(9-27)10-30-20)6-18(25-12)21(28)23-8-13-3-2-4-14(22)5-13/h2-6,15,19-20,27H,7-11H2,1H3,(H,23,28)/t15-,19?,20-/m1/s1
InChIKeyNFMUXCPSAQLIPX-CSKFVBRQSA-N
MW430.44 g/mol
LogP1.12
Rot. Bonds6

About 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

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 (PubChem CID 89388165) has the molecular formula C21H23FN4O5 and a molecular weight of 430.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID89388165
Molecular FormulaC21H23FN4O5
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC NameN-[(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
SMILESCc1nc(C(=O)NCc2cccc(F)c2)cc(C2=NOC([C@H]3CO[C@H](CO)CO3)C2)n1
InChIInChI=1S/C21H23FN4O5/c1-12-24-16(17-7-19(31-26-17)20-11-29-15(9-27)10-30-20)6-18(25-12)21(28)23-8-13-3-2-4-14(22)5-13/h2-6,15,19-20,27H,7-11H2,1H3,(H,23,28)/t15-,19?,20-/m1/s1
InChIKeyNFMUXCPSAQLIPX-CSKFVBRQSA-N
XLogP1.12
TPSA115.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(3,4-dichlorophenyl)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 89388159
6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 89156818
3-ethyl-N-[(3-fluorophenyl)methyl]-6-[5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyridine-4-carboxamide
CID 123204399
6-[(5R)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]pyrimidine-4-carboxamide
CID 89388161
6-[(5R)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]pyrimidine-4-carboxamide
CID 89184478
6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]pyrimidine-4-carboxamide
CID 89184521
6-[(5S)-5-[(2R,5R)-5-(acetamidomethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 89156806
N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
CID 89184434
N-[(3,4-dimethylphenyl)methyl]-6-[5-[5-[(2-hydroxypropanoylamino)methyl]-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 123782272
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89388141
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C(=O)NCc2cccc(F)c2)cc(C2=NOC([C@H]3CO[C@H](CO)CO3)C2)n1.
What is the InChIKey of 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?
The InChIKey is NFMUXCPSAQLIPX-CSKFVBRQSA-N. The full InChI is InChI=1S/C21H23FN4O5/c1-12-24-16(17-7-19(31-26-17)20-11-29-15(9-27)10-30-20)6-18(25-12)21(28)23-8-13-3-2-4-14(22)5-13/h2-6,15,19-20,27H,7-11H2,1H3,(H,23,28)/t15-,19?,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 430.44 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89388165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).