[4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate

C20H20N4O9S — CID 70140876

IUPAC[4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C)cn3)nc(OC(=O)O)nc2OCCO)c1
InChIInChI=1S/C20H20N4O9S/c1-12-6-7-15(21-11-12)34(28,29)24-17-16(32-14-5-3-4-13(10-14)30-2)18(31-9-8-25)23-19(22-17)33-20(26)27/h3-7,10-11,25H,8-9H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyNMYYMKXSLOSWOG-UHFFFAOYSA-N
MW492.47 g/mol
LogP2.21
Rot. Bonds10

About [4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate

[4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate (PubChem CID 70140876) has the molecular formula C20H20N4O9S and a molecular weight of 492.47 g/mol. Its IUPAC name is [4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate
PubChem CID70140876
Molecular FormulaC20H20N4O9S
Molecular Weight492.47 g/mol
Exact Mass492.10
IUPAC Name[4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C)cn3)nc(OC(=O)O)nc2OCCO)c1
InChIInChI=1S/C20H20N4O9S/c1-12-6-7-15(21-11-12)34(28,29)24-17-16(32-14-5-3-4-13(10-14)30-2)18(31-9-8-25)23-19(22-17)33-20(26)27/h3-7,10-11,25H,8-9H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyNMYYMKXSLOSWOG-UHFFFAOYSA-N
XLogP2.21
TPSA179.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.47
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate?
The IUPAC name of [4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate (CID 70140876) is [4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate?
The canonical SMILES for [4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate is COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C)cn3)nc(OC(=O)O)nc2OCCO)c1.
What is the InChIKey of [4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate?
The InChIKey is NMYYMKXSLOSWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O9S/c1-12-6-7-15(21-11-12)34(28,29)24-17-16(32-14-5-3-4-13(10-14)30-2)18(31-9-8-25)23-19(22-17)33-20(26)27/h3-7,10-11,25H,8-9H2,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of [4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate?
[4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate has a molecular weight of 492.47 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 70140876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).