disodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate

C25H21N9Na2O6S — CID 135905453

IUPACdisodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate
SMILESCOc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCC[O-].[Na+].[Na+]
InChIInChI=1S/C25H21N9O6S.2Na/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23;;/h3-10,13-14H,11-12H2,1-2H3,(H-,28,29,30,31,32,33,34);;/q-2;2*+1
InChIKeyCZEZOPBLOWHSMJ-UHFFFAOYSA-N
MW621.55 g/mol
LogP-3.64
Rot. Bonds11

About disodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate

disodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate (PubChem CID 135905453) has the molecular formula C25H21N9Na2O6S and a molecular weight of 621.55 g/mol. Its IUPAC name is disodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate.

Molecular Properties

Compound Namedisodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate
PubChem CID135905453
Molecular FormulaC25H21N9Na2O6S
Molecular Weight621.55 g/mol
Exact Mass621.11
IUPAC Namedisodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate
SMILESCOc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCC[O-].[Na+].[Na+]
InChIInChI=1S/C25H21N9O6S.2Na/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23;;/h3-10,13-14H,11-12H2,1-2H3,(H-,28,29,30,31,32,33,34);;/q-2;2*+1
InChIKeyCZEZOPBLOWHSMJ-UHFFFAOYSA-N
XLogP-3.64
TPSA205.01 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.55
LogP ≤ 5-3.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate?
The IUPAC name of disodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate (CID 135905453) is disodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate.
What is the SMILES notation for disodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate?
The canonical SMILES for disodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate is COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCC[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate?
The InChIKey is CZEZOPBLOWHSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9O6S.2Na/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23;;/h3-10,13-14H,11-12H2,1-2H3,(H-,28,29,30,31,32,33,34);;/q-2;2*+1.
What are the key properties of disodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate?
disodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate has a molecular weight of 621.55 g/mol, XLogP of -3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylazanidyl]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethanolate is sourced from PubChem (CID 135905453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).