6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

C21H23FN6O4 — CID 70268887

IUPAC6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3cn(CC4COCCO4)nn3)nc(C)n2)ccc1F
InChIInChI=1S/C21H23FN6O4/c1-13-24-17(19-11-28(27-26-19)10-15-12-31-5-6-32-15)8-18(25-13)21(29)23-9-14-3-4-16(22)20(7-14)30-2/h3-4,7-8,11,15H,5-6,9-10,12H2,1-2H3,(H,23,29)
InChIKeyCTVJMYZEQOWECD-UHFFFAOYSA-N
MW442.45 g/mol
LogP1.54
Rot. Bonds7

About 6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 70268887) has the molecular formula C21H23FN6O4 and a molecular weight of 442.45 g/mol. Its IUPAC name is 6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID70268887
Molecular FormulaC21H23FN6O4
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC Name6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3cn(CC4COCCO4)nn3)nc(C)n2)ccc1F
InChIInChI=1S/C21H23FN6O4/c1-13-24-17(19-11-28(27-26-19)10-15-12-31-5-6-32-15)8-18(25-13)21(29)23-9-14-3-4-16(22)20(7-14)30-2/h3-4,7-8,11,15H,5-6,9-10,12H2,1-2H3,(H,23,29)
InChIKeyCTVJMYZEQOWECD-UHFFFAOYSA-N
XLogP1.54
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68741591
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25183764
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide
CID 143754346
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[2-[[(2S)-morpholin-2-yl]methyl]tetrazol-5-yl]pyrimidine-4-carboxamide
CID 68777056
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 70265794
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
CID 143754407
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-(1,3-oxazetidin-3-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
CID 89184515
1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid
CID 89388208
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-fluoro-3-methoxyphenyl)methyl]-6-[(5R)-5-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89184277
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-(3-hydroxy-2-methylpropyl)tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
CID 68774769
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 71465738

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 70268887) is 6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(-c3cn(CC4COCCO4)nn3)nc(C)n2)ccc1F.
What is the InChIKey of 6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is CTVJMYZEQOWECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O4/c1-13-24-17(19-11-28(27-26-19)10-15-12-31-5-6-32-15)8-18(25-13)21(29)23-9-14-3-4-16(22)20(7-14)30-2/h3-4,7-8,11,15H,5-6,9-10,12H2,1-2H3,(H,23,29).
What are the key properties of 6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 442.45 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 70268887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).