2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid

C27H29N9O7S — CID 172729863

IUPAC2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid
SMILESCC(C)c1ccc(S(=O)(=O)O)nc1.COc1ccccc1Oc1c(N)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCO
InChIInChI=1S/C19H18N8O4.C8H11NO3S/c1-29-13-4-2-3-5-14(13)31-15-16(20)22-17(23-19(15)30-9-8-28)11-6-7-21-12(10-11)18-24-26-27-25-18;1-6(2)7-3-4-8(9-5-7)13(10,11)12/h2-7,10,28H,8-9H2,1H3,(H2,20,22,23)(H,24,25,26,27);3-6H,1-2H3,(H,10,11,12)
InChIKeyHQMLTKZVBUVTKS-UHFFFAOYSA-N
MW623.65 g/mol
LogP2.92
Rot. Bonds10

About 2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid

2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid (PubChem CID 172729863) has the molecular formula C27H29N9O7S and a molecular weight of 623.65 g/mol. Its IUPAC name is 2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid.

Molecular Properties

Compound Name2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid
PubChem CID172729863
Molecular FormulaC27H29N9O7S
Molecular Weight623.65 g/mol
Exact Mass623.19
IUPAC Name2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid
SMILESCC(C)c1ccc(S(=O)(=O)O)nc1.COc1ccccc1Oc1c(N)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCO
InChIInChI=1S/C19H18N8O4.C8H11NO3S/c1-29-13-4-2-3-5-14(13)31-15-16(20)22-17(23-19(15)30-9-8-28)11-6-7-21-12(10-11)18-24-26-27-25-18;1-6(2)7-3-4-8(9-5-7)13(10,11)12/h2-7,10,28H,8-9H2,1H3,(H2,20,22,23)(H,24,25,26,27);3-6H,1-2H3,(H,10,11,12)
InChIKeyHQMLTKZVBUVTKS-UHFFFAOYSA-N
XLogP2.92
TPSA234.33 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.65
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid?
The IUPAC name of 2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid (CID 172729863) is 2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid.
What is the SMILES notation for 2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid?
The canonical SMILES for 2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid is CC(C)c1ccc(S(=O)(=O)O)nc1.COc1ccccc1Oc1c(N)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCO.
What is the InChIKey of 2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid?
The InChIKey is HQMLTKZVBUVTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O4.C8H11NO3S/c1-29-13-4-2-3-5-14(13)31-15-16(20)22-17(23-19(15)30-9-8-28)11-6-7-21-12(10-11)18-24-26-27-25-18;1-6(2)7-3-4-8(9-5-7)13(10,11)12/h2-7,10,28H,8-9H2,1H3,(H2,20,22,23)(H,24,25,26,27);3-6H,1-2H3,(H,10,11,12).
What are the key properties of 2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid?
2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid has a molecular weight of 623.65 g/mol, XLogP of 2.92, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanol;5-propan-2-ylpyridine-2-sulfonic acid is sourced from PubChem (CID 172729863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).