2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol

C28H31N5O6S — CID 10188017

IUPAC2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)(C)C)cc2)nc(-c2ccncc2)nc1OCCO
InChIInChI=1S/C28H31N5O6S/c1-28(2,3)20-9-11-21(12-10-20)32-40(35,36)33-26-24(39-23-8-6-5-7-22(23)37-4)27(38-18-17-34)31-25(30-26)19-13-15-29-16-14-19/h5-16,32,34H,17-18H2,1-4H3,(H,30,31,33)
InChIKeyCDOLCBRGMNHULI-UHFFFAOYSA-N
MW565.65 g/mol
LogP4.78
Rot. Bonds11

About 2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol

2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol (PubChem CID 10188017) has the molecular formula C28H31N5O6S and a molecular weight of 565.65 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol
PubChem CID10188017
Molecular FormulaC28H31N5O6S
Molecular Weight565.65 g/mol
Exact Mass565.20
IUPAC Name2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)(C)C)cc2)nc(-c2ccncc2)nc1OCCO
InChIInChI=1S/C28H31N5O6S/c1-28(2,3)20-9-11-21(12-10-20)32-40(35,36)33-26-24(39-23-8-6-5-7-22(23)37-4)27(38-18-17-34)31-25(30-26)19-13-15-29-16-14-19/h5-16,32,34H,17-18H2,1-4H3,(H,30,31,33)
InChIKeyCDOLCBRGMNHULI-UHFFFAOYSA-N
XLogP4.78
TPSA144.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol?
The IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol (CID 10188017) is 2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol?
The canonical SMILES for 2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol is COc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)(C)C)cc2)nc(-c2ccncc2)nc1OCCO.
What is the InChIKey of 2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol?
The InChIKey is CDOLCBRGMNHULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6S/c1-28(2,3)20-9-11-21(12-10-20)32-40(35,36)33-26-24(39-23-8-6-5-7-22(23)37-4)27(38-18-17-34)31-25(30-26)19-13-15-29-16-14-19/h5-16,32,34H,17-18H2,1-4H3,(H,30,31,33).
What are the key properties of 2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol?
2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol has a molecular weight of 565.65 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-tert-butylphenyl)sulfamoylamino]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol is sourced from PubChem (CID 10188017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).