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

C22H27N7O4 — CID 59487483

IUPAC6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCC[C@@H]1COC(Cn2nnc(-c3cc(C(=O)NCc4cccc(OC)c4)nc(C)n3)n2)CO1
InChIInChI=1S/C22H27N7O4/c1-4-16-12-33-18(13-32-16)11-29-27-21(26-28-29)19-9-20(25-14(2)24-19)22(30)23-10-15-6-5-7-17(8-15)31-3/h5-9,16,18H,4,10-13H2,1-3H3,(H,23,30)/t16-,18?/m1/s1
InChIKeyJTTMHEMTLPUXKH-PYUWXLGESA-N
MW453.50 g/mol
LogP1.57
Rot. Bonds8

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

6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 59487483) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID59487483
Molecular FormulaC22H27N7O4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCC[C@@H]1COC(Cn2nnc(-c3cc(C(=O)NCc4cccc(OC)c4)nc(C)n3)n2)CO1
InChIInChI=1S/C22H27N7O4/c1-4-16-12-33-18(13-32-16)11-29-27-21(26-28-29)19-9-20(25-14(2)24-19)22(30)23-10-15-6-5-7-17(8-15)31-3/h5-9,16,18H,4,10-13H2,1-3H3,(H,23,30)/t16-,18?/m1/s1
InChIKeyJTTMHEMTLPUXKH-PYUWXLGESA-N
XLogP1.57
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 70265794
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
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]-2-methyl-6-[2-[[(2S)-morpholin-2-yl]methyl]tetrazol-5-yl]pyrimidine-4-carboxamide
CID 68777056
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
4-[2-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 70268532
tert-butyl (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
CID 141231984
tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
CID 68772692
3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid
CID 68748000
(2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid
CID 68727264

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 59487483) is 6-[2-[[(5R)-5-ethyl-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-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is CC[C@@H]1COC(Cn2nnc(-c3cc(C(=O)NCc4cccc(OC)c4)nc(C)n3)n2)CO1.
What is the InChIKey of 6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is JTTMHEMTLPUXKH-PYUWXLGESA-N. The full InChI is InChI=1S/C22H27N7O4/c1-4-16-12-33-18(13-32-16)11-29-27-21(26-28-29)19-9-20(25-14(2)24-19)22(30)23-10-15-6-5-7-17(8-15)31-3/h5-9,16,18H,4,10-13H2,1-3H3,(H,23,30)/t16-,18?/m1/s1.
What are the key properties of 6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 59487483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).