5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine

C20H16N8O3 — CID 87869411

IUPAC5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine
SMILESC#CCOc1nc(-c2ccnc(-c3nn[nH]n3)c2)nc(N)c1Oc1ccccc1OC
InChIInChI=1S/C20H16N8O3/c1-3-10-30-20-16(31-15-7-5-4-6-14(15)29-2)17(21)23-18(24-20)12-8-9-22-13(11-12)19-25-27-28-26-19/h1,4-9,11H,10H2,2H3,(H2,21,23,24)(H,25,26,27,28)
InChIKeyJKXZBXOMTDXSIS-UHFFFAOYSA-N
MW416.40 g/mol
LogP2.11
Rot. Bonds7

About 5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine

5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine (PubChem CID 87869411) has the molecular formula C20H16N8O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine
PubChem CID87869411
Molecular FormulaC20H16N8O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine
SMILESC#CCOc1nc(-c2ccnc(-c3nn[nH]n3)c2)nc(N)c1Oc1ccccc1OC
InChIInChI=1S/C20H16N8O3/c1-3-10-30-20-16(31-15-7-5-4-6-14(15)29-2)17(21)23-18(24-20)12-8-9-22-13(11-12)19-25-27-28-26-19/h1,4-9,11H,10H2,2H3,(H2,21,23,24)(H,25,26,27,28)
InChIKeyJKXZBXOMTDXSIS-UHFFFAOYSA-N
XLogP2.11
TPSA146.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine (CID 87869411) is 5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine is C#CCOc1nc(-c2ccnc(-c3nn[nH]n3)c2)nc(N)c1Oc1ccccc1OC.
What is the InChIKey of 5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine?
The InChIKey is JKXZBXOMTDXSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O3/c1-3-10-30-20-16(31-15-7-5-4-6-14(15)29-2)17(21)23-18(24-20)12-8-9-22-13(11-12)19-25-27-28-26-19/h1,4-9,11H,10H2,2H3,(H2,21,23,24)(H,25,26,27,28).
What are the key properties of 5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine?
5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine has a molecular weight of 416.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 87869411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).