tert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine

C31H38N4O8S — CID 66882450

IUPACtert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine
SMILESCC(C)(C)c1ccccc1.COc1ccc(-c2nc(NS(N)(=O)=O)c(Oc3ccccc3OC)c(OC[C@H](O)CO)n2)cc1
InChIInChI=1S/C21H24N4O8S.C10H14/c1-30-15-9-7-13(8-10-15)19-23-20(25-34(22,28)29)18(21(24-19)32-12-14(27)11-26)33-17-6-4-3-5-16(17)31-2;1-10(2,3)9-7-5-4-6-8-9/h3-10,14,26-27H,11-12H2,1-2H3,(H2,22,28,29)(H,23,24,25);4-8H,1-3H3/t14-;/m1./s1
InChIKeyGDRZBYAAUUEPCW-PFEQFJNWSA-N
MW626.73 g/mol
LogP4.28
Rot. Bonds11

About tert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine

tert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine (PubChem CID 66882450) has the molecular formula C31H38N4O8S and a molecular weight of 626.73 g/mol. Its IUPAC name is tert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine.

Molecular Properties

Compound Nametert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine
PubChem CID66882450
Molecular FormulaC31H38N4O8S
Molecular Weight626.73 g/mol
Exact Mass626.24
IUPAC Nametert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine
SMILESCC(C)(C)c1ccccc1.COc1ccc(-c2nc(NS(N)(=O)=O)c(Oc3ccccc3OC)c(OC[C@H](O)CO)n2)cc1
InChIInChI=1S/C21H24N4O8S.C10H14/c1-30-15-9-7-13(8-10-15)19-23-20(25-34(22,28)29)18(21(24-19)32-12-14(27)11-26)33-17-6-4-3-5-16(17)31-2;1-10(2,3)9-7-5-4-6-8-9/h3-10,14,26-27H,11-12H2,1-2H3,(H2,22,28,29)(H,23,24,25);4-8H,1-3H3/t14-;/m1./s1
InChIKeyGDRZBYAAUUEPCW-PFEQFJNWSA-N
XLogP4.28
TPSA175.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.73
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine?
The IUPAC name of tert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine (CID 66882450) is tert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine.
What is the SMILES notation for tert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine?
The canonical SMILES for tert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine is CC(C)(C)c1ccccc1.COc1ccc(-c2nc(NS(N)(=O)=O)c(Oc3ccccc3OC)c(OC[C@H](O)CO)n2)cc1.
What is the InChIKey of tert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine?
The InChIKey is GDRZBYAAUUEPCW-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H24N4O8S.C10H14/c1-30-15-9-7-13(8-10-15)19-23-20(25-34(22,28)29)18(21(24-19)32-12-14(27)11-26)33-17-6-4-3-5-16(17)31-2;1-10(2,3)9-7-5-4-6-8-9/h3-10,14,26-27H,11-12H2,1-2H3,(H2,22,28,29)(H,23,24,25);4-8H,1-3H3/t14-;/m1./s1.
What are the key properties of tert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine?
tert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine has a molecular weight of 626.73 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;4-[(2R)-2,3-dihydroxypropoxy]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)-6-(sulfamoylamino)pyrimidine is sourced from PubChem (CID 66882450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).