4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid

C26H23N5O7S — CID 21200276

IUPAC4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid
SMILESC=C(C)c1ccc(S(=O)(=O)Nc2nc(-c3ccnc(C(=O)O)c3)nc(OC)c2Oc2ccccc2OC)nc1
InChIInChI=1S/C26H23N5O7S/c1-15(2)17-9-10-21(28-14-17)39(34,35)31-24-22(38-20-8-6-5-7-19(20)36-3)25(37-4)30-23(29-24)16-11-12-27-18(13-16)26(32)33/h5-14H,1H2,2-4H3,(H,32,33)(H,29,30,31)
InChIKeyFAEQZJNXZHGUSV-UHFFFAOYSA-N
MW549.57 g/mol
LogP4.28
Rot. Bonds10

About 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid

4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid (PubChem CID 21200276) has the molecular formula C26H23N5O7S and a molecular weight of 549.57 g/mol. Its IUPAC name is 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid
PubChem CID21200276
Molecular FormulaC26H23N5O7S
Molecular Weight549.57 g/mol
Exact Mass549.13
IUPAC Name4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid
SMILESC=C(C)c1ccc(S(=O)(=O)Nc2nc(-c3ccnc(C(=O)O)c3)nc(OC)c2Oc2ccccc2OC)nc1
InChIInChI=1S/C26H23N5O7S/c1-15(2)17-9-10-21(28-14-17)39(34,35)31-24-22(38-20-8-6-5-7-19(20)36-3)25(37-4)30-23(29-24)16-11-12-27-18(13-16)26(32)33/h5-14H,1H2,2-4H3,(H,32,33)(H,29,30,31)
InChIKeyFAEQZJNXZHGUSV-UHFFFAOYSA-N
XLogP4.28
TPSA162.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid (CID 21200276) is 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid is C=C(C)c1ccc(S(=O)(=O)Nc2nc(-c3ccnc(C(=O)O)c3)nc(OC)c2Oc2ccccc2OC)nc1.
What is the InChIKey of 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid?
The InChIKey is FAEQZJNXZHGUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O7S/c1-15(2)17-9-10-21(28-14-17)39(34,35)31-24-22(38-20-8-6-5-7-19(20)36-3)25(37-4)30-23(29-24)16-11-12-27-18(13-16)26(32)33/h5-14H,1H2,2-4H3,(H,32,33)(H,29,30,31).
What are the key properties of 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid?
4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 549.57 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 21200276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).