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

C21H24FN7O5 — CID 25183622

IUPACN-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)nc(C)n2)ccc1F
InChIInChI=1S/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/m0/s1
InChIKeySKEAGJWUKCNICJ-LSDHHAIUSA-N
MW473.47 g/mol
LogP0.29
Rot. Bonds8

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

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 25183622) has the molecular formula C21H24FN7O5 and a molecular weight of 473.47 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
PubChem CID25183622
Molecular FormulaC21H24FN7O5
Molecular Weight473.47 g/mol
Exact Mass473.18
IUPAC NameN-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)nc(C)n2)ccc1F
InChIInChI=1S/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/m0/s1
InChIKeySKEAGJWUKCNICJ-LSDHHAIUSA-N
XLogP0.29
TPSA146.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.47
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide with MolForge

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Related Compounds

(2S,5S)-5-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid
CID 68726681
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2R,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
CID 25183623
6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25183625
4-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 70266605
N-[(3-methoxyphenyl)methyl]-6-methyl-4-[2-(oxan-2-ylmethyl)tetrazol-5-yl]pyridine-2-carboxamide
CID 70266607
4-[2-[(4-hydroxycyclohexyl)methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 70267887
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-(hydroxymethyl)cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70269555
4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 127027351
6-((3S,4S)-3,4-dihydroxypyrrolidin-1-yl)-2-(4-(4-fluorophenoxy)phenyl)pyrimidine-4-carboxamide
CID 71283242
6-(3,4-Dihydroxypyrrolidin-1-yl)-2-(4-(4-fluorophenoxy)phenyl)pyrimidine-4-carboxamide
CID 71283593
6-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283670
6-(((2S, 4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl)methyl)-2-(4-(4-(trifluoromethyl)-phenoxy)phenyl)pyrimidine-4-carboxamide
CID 138752868

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide (CID 25183622) is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)nc(C)n2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is SKEAGJWUKCNICJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/m0/s1.
What are the key properties of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide?
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 473.47 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 25183622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).