N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide

C22H25FN6O5 — CID 70268395

IUPACN-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3cn(C[C@H]4COC(CO)CO4)nn3)nc(C)n2)ccc1F
InChIInChI=1S/C22H25FN6O5/c1-13-25-18(20-9-29(28-27-20)8-15-11-34-16(10-30)12-33-15)6-19(26-13)22(31)24-7-14-3-4-17(23)21(5-14)32-2/h3-6,9,15-16,30H,7-8,10-12H2,1-2H3,(H,24,31)/t15-,16?/m0/s1
InChIKeyUCUVSDOZPGRGBD-VYRBHSGPSA-N
MW472.48 g/mol
LogP0.90
Rot. Bonds8

About N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 70268395) has the molecular formula C22H25FN6O5 and a molecular weight of 472.48 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide
PubChem CID70268395
Molecular FormulaC22H25FN6O5
Molecular Weight472.48 g/mol
Exact Mass472.19
IUPAC NameN-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3cn(C[C@H]4COC(CO)CO4)nn3)nc(C)n2)ccc1F
InChIInChI=1S/C22H25FN6O5/c1-13-25-18(20-9-29(28-27-20)8-15-11-34-16(10-30)12-33-15)6-19(26-13)22(31)24-7-14-3-4-17(23)21(5-14)32-2/h3-6,9,15-16,30H,7-8,10-12H2,1-2H3,(H,24,31)/t15-,16?/m0/s1
InChIKeyUCUVSDOZPGRGBD-VYRBHSGPSA-N
XLogP0.90
TPSA133.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide (CID 70268395) is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(-c3cn(C[C@H]4COC(CO)CO4)nn3)nc(C)n2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is UCUVSDOZPGRGBD-VYRBHSGPSA-N. The full InChI is InChI=1S/C22H25FN6O5/c1-13-25-18(20-9-29(28-27-20)8-15-11-34-16(10-30)12-33-15)6-19(26-13)22(31)24-7-14-3-4-17(23)21(5-14)32-2/h3-6,9,15-16,30H,7-8,10-12H2,1-2H3,(H,24,31)/t15-,16?/m0/s1.
What are the key properties of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide?
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 472.48 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(2S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 70268395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).