7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid

C16H19N5O4 — CID 135647327

IUPAC7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCC(C)Oc1ccc(C2C=C(C(=O)O)Nc3nnnn32)cc1OC
InChIInChI=1S/C16H19N5O4/c1-4-9(2)25-13-6-5-10(7-14(13)24-3)12-8-11(15(22)23)17-16-18-19-20-21(12)16/h5-9,12H,4H2,1-3H3,(H,22,23)(H,17,18,20)
InChIKeyDLLZULJGTMKTFL-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.84
Rot. Bonds6

About 7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid

7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 135647327) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID135647327
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCC(C)Oc1ccc(C2C=C(C(=O)O)Nc3nnnn32)cc1OC
InChIInChI=1S/C16H19N5O4/c1-4-9(2)25-13-6-5-10(7-14(13)24-3)12-8-11(15(22)23)17-16-18-19-20-21(12)16/h5-9,12H,4H2,1-3H3,(H,22,23)(H,17,18,20)
InChIKeyDLLZULJGTMKTFL-UHFFFAOYSA-N
XLogP1.84
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 135647327) is 7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid is CCC(C)Oc1ccc(C2C=C(C(=O)O)Nc3nnnn32)cc1OC.
What is the InChIKey of 7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is DLLZULJGTMKTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-4-9(2)25-13-6-5-10(7-14(13)24-3)12-8-11(15(22)23)17-16-18-19-20-21(12)16/h5-9,12H,4H2,1-3H3,(H,22,23)(H,17,18,20).
What are the key properties of 7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid?
7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 135647327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).