4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one

C20H18N6O3 — CID 146631770

IUPAC4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one
SMILESCOc1ccc(-c2ccnc(OCc3c(C)cccc3-n3nn[nH]c3=O)n2)cc1
InChIInChI=1S/C20H18N6O3/c1-13-4-3-5-18(26-20(27)23-24-25-26)16(13)12-29-19-21-11-10-17(22-19)14-6-8-15(28-2)9-7-14/h3-11H,12H2,1-2H3,(H,23,25,27)
InChIKeyWPBFZQSMHKIBFU-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.31
Rot. Bonds6

About 4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one

4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one (PubChem CID 146631770) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one
PubChem CID146631770
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one
SMILESCOc1ccc(-c2ccnc(OCc3c(C)cccc3-n3nn[nH]c3=O)n2)cc1
InChIInChI=1S/C20H18N6O3/c1-13-4-3-5-18(26-20(27)23-24-25-26)16(13)12-29-19-21-11-10-17(22-19)14-6-8-15(28-2)9-7-14/h3-11H,12H2,1-2H3,(H,23,25,27)
InChIKeyWPBFZQSMHKIBFU-UHFFFAOYSA-N
XLogP2.31
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4,5-Bis(4-methoxyphenyl)pyrimidin-2-amine
CID 3809552
N-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrimidin-2-amine
CID 76311340
US10562887, Example 170
CID 132168793
3-N-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 137661113
2,4-Bis(4-methoxyphenyl)pyrimidine
CID 101558751
N-(2,3-Dimethylphenyl)-2-(4-methoxyphenyl)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine-6-carboxamide
CID 53147135
5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]pyrimidin-2-amine
CID 39804660
N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide
CID 89015115
1-[3-Cyclopropyl-2-[[4-(4-methylpyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 117810649
1-[2-[(2-Fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 117810798
1-[2-[[4-(5-Fluoropyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 117810813
1-[2-[[4-(5-Fluoropyrimidin-2-yl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 117810816

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one (CID 146631770) is 4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one is COc1ccc(-c2ccnc(OCc3c(C)cccc3-n3nn[nH]c3=O)n2)cc1.
What is the InChIKey of 4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one?
The InChIKey is WPBFZQSMHKIBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-13-4-3-5-18(26-20(27)23-24-25-26)16(13)12-29-19-21-11-10-17(22-19)14-6-8-15(28-2)9-7-14/h3-11H,12H2,1-2H3,(H,23,25,27).
What are the key properties of 4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one?
4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one has a molecular weight of 390.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 146631770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).