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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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).