2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium

C41H44N5O11SU- — CID 163491263

IUPAC2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium
SMILES[CH2-]CCCOC(=O)OCN(c1nc(-c2ncccn2)nc(OCCOC(=O)Oc2cccc(C)c2)c1Oc1ccccc1OC)S(=O)(=O)c1ccc(C(C)(C)C)cc1.[U]
InChIInChI=1S/C41H44N5O11S.U/c1-7-8-23-53-39(47)55-27-46(58(49,50)31-19-17-29(18-20-31)41(3,4)5)37-34(57-33-16-10-9-15-32(33)51-6)38(45-36(44-37)35-42-21-12-22-43-35)52-24-25-54-40(48)56-30-14-11-13-28(2)26-30;/h9-22,26H,1,7-8,23-25,27H2,2-6H3;/q-1;
InChIKeyPLDSZHXZXBRKQX-UHFFFAOYSA-N
MW1052.92 g/mol
LogP7.86
Rot. Bonds17

About 2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium

2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium (PubChem CID 163491263) has the molecular formula C41H44N5O11SU- and a molecular weight of 1052.92 g/mol. Its IUPAC name is 2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium.

Molecular Properties

Compound Name2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium
PubChem CID163491263
Molecular FormulaC41H44N5O11SU-
Molecular Weight1052.92 g/mol
Exact Mass1052.33
IUPAC Name2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium
SMILES[CH2-]CCCOC(=O)OCN(c1nc(-c2ncccn2)nc(OCCOC(=O)Oc2cccc(C)c2)c1Oc1ccccc1OC)S(=O)(=O)c1ccc(C(C)(C)C)cc1.[U]
InChIInChI=1S/C41H44N5O11S.U/c1-7-8-23-53-39(47)55-27-46(58(49,50)31-19-17-29(18-20-31)41(3,4)5)37-34(57-33-16-10-9-15-32(33)51-6)38(45-36(44-37)35-42-21-12-22-43-35)52-24-25-54-40(48)56-30-14-11-13-28(2)26-30;/h9-22,26H,1,7-8,23-25,27H2,2-6H3;/q-1;
InChIKeyPLDSZHXZXBRKQX-UHFFFAOYSA-N
XLogP7.86
TPSA187.69 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.92
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate
CID 70639360
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl [4-(nitrooxymethyl)phenyl] carbonate
CID 25093950
2-[6-[(4-tert-butylphenyl)sulfonyl-[1-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate
CID 88870483
[2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate
CID 70639583
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate
CID 70639342
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(nitrooxymethyl)benzoate
CID 25093912
2-[2-(dihydroxyamino)oxyethoxy]ethyl [[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]methyl carbonate
CID 70639390
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate
CID 54554341
Bosentan potassium
CID 66744754
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrochloride
CID 44514424
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate
CID 67770028
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide
CID 18327368

Frequently Asked Questions

What is the IUPAC name of 2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium?
The IUPAC name of 2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium (CID 163491263) is 2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium.
What is the SMILES notation for 2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium?
The canonical SMILES for 2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium is [CH2-]CCCOC(=O)OCN(c1nc(-c2ncccn2)nc(OCCOC(=O)Oc2cccc(C)c2)c1Oc1ccccc1OC)S(=O)(=O)c1ccc(C(C)(C)C)cc1.[U].
What is the InChIKey of 2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium?
The InChIKey is PLDSZHXZXBRKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N5O11S.U/c1-7-8-23-53-39(47)55-27-46(58(49,50)31-19-17-29(18-20-31)41(3,4)5)37-34(57-33-16-10-9-15-32(33)51-6)38(45-36(44-37)35-42-21-12-22-43-35)52-24-25-54-40(48)56-30-14-11-13-28(2)26-30;/h9-22,26H,1,7-8,23-25,27H2,2-6H3;/q-1;.
What are the key properties of 2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium?
2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium has a molecular weight of 1052.92 g/mol, XLogP of 7.86, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium is sourced from PubChem (CID 163491263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).