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

C20H23N7O4 — CID 70265794

IUPAC6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4COCCO4)n3)nc(C)n2)c1
InChIInChI=1S/C20H23N7O4/c1-13-22-17(19-24-26-27(25-19)11-16-12-30-6-7-31-16)9-18(23-13)20(28)21-10-14-4-3-5-15(8-14)29-2/h3-5,8-9,16H,6-7,10-12H2,1-2H3,(H,21,28)/t16-/m0/s1
InChIKeyGTMFOKSKVNTIQY-INIZCTEOSA-N
MW425.45 g/mol
LogP0.79
Rot. Bonds7

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

6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 70265794) has the molecular formula C20H23N7O4 and a molecular weight of 425.45 g/mol. Its IUPAC name is 6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID70265794
Molecular FormulaC20H23N7O4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Name6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4COCCO4)n3)nc(C)n2)c1
InChIInChI=1S/C20H23N7O4/c1-13-22-17(19-24-26-27(25-19)11-16-12-30-6-7-31-16)9-18(23-13)20(28)21-10-14-4-3-5-15(8-14)29-2/h3-5,8-9,16H,6-7,10-12H2,1-2H3,(H,21,28)/t16-/m0/s1
InChIKeyGTMFOKSKVNTIQY-INIZCTEOSA-N
XLogP0.79
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 59487483
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25183764
methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate
CID 90993165
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[2-[[(2S)-morpholin-2-yl]methyl]tetrazol-5-yl]pyrimidine-4-carboxamide
CID 68777056
6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 70268887
4-[2-[[(2S)-5-(2-hydroxypropan-2-yl)-5-methyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 143754289
4-[2-[[(1R,3S)-3-(hydroxymethyl)cyclopentyl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 70270410
4-[2-[[4-(acetamidomethyl)cyclohexyl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 70268549
tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
CID 68772692
tert-butyl (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
CID 141231984
4-[2-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 70268532
3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid
CID 68748000

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 70265794) is 6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4COCCO4)n3)nc(C)n2)c1.
What is the InChIKey of 6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is GTMFOKSKVNTIQY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N7O4/c1-13-22-17(19-24-26-27(25-19)11-16-12-30-6-7-31-16)9-18(23-13)20(28)21-10-14-4-3-5-15(8-14)29-2/h3-5,8-9,16H,6-7,10-12H2,1-2H3,(H,21,28)/t16-/m0/s1.
What are the key properties of 6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 70265794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).