4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

C27H37N5O6S — CID 18931082

IUPAC4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCN(C)C)nc1OCCO
InChIInChI=1S/C27H37N5O6S/c1-27(2,3)19-11-13-20(14-12-19)39(34,35)31-24-23(38-22-10-8-7-9-21(22)36-6)25(37-18-17-33)30-26(29-24)28-15-16-32(4)5/h7-14,33H,15-18H2,1-6H3,(H2,28,29,30,31)
InChIKeyKLXSORYLGZGFHH-UHFFFAOYSA-N
MW559.69 g/mol
LogP3.72
Rot. Bonds13

About 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 18931082) has the molecular formula C27H37N5O6S and a molecular weight of 559.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
PubChem CID18931082
Molecular FormulaC27H37N5O6S
Molecular Weight559.69 g/mol
Exact Mass559.25
IUPAC Name4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCN(C)C)nc1OCCO
InChIInChI=1S/C27H37N5O6S/c1-27(2,3)19-11-13-20(14-12-19)39(34,35)31-24-23(38-22-10-8-7-9-21(22)36-6)25(37-18-17-33)30-26(29-24)28-15-16-32(4)5/h7-14,33H,15-18H2,1-6H3,(H2,28,29,30,31)
InChIKeyKLXSORYLGZGFHH-UHFFFAOYSA-N
XLogP3.72
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (CID 18931082) is 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCN(C)C)nc1OCCO.
What is the InChIKey of 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is KLXSORYLGZGFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6S/c1-27(2,3)19-11-13-20(14-12-19)39(34,35)31-24-23(38-22-10-8-7-9-21(22)36-6)25(37-18-17-33)30-26(29-24)28-15-16-32(4)5/h7-14,33H,15-18H2,1-6H3,(H2,28,29,30,31).
What are the key properties of 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 559.69 g/mol, XLogP of 3.72, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 18931082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).