[1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite

C32H38N4O15S4 — CID 71539981

IUPAC[1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite
SMILESCOc1cc(Cc2cnc(NC(CC(OS(=O)O)c3ccccc3)OS(=O)O)nc2NC(CC(OS(=O)O)c2ccccc2)OS(=O)O)cc(OC)c1OC
InChIInChI=1S/C32H38N4O15S4/c1-45-26-15-20(16-27(46-2)30(26)47-3)14-23-19-33-32(35-29(51-55(43)44)18-25(49-53(39)40)22-12-8-5-9-13-22)36-31(23)34-28(50-54(41)42)17-24(48-52(37)38)21-10-6-4-7-11-21/h4-13,15-16,19,24-25,28-29H,14,17-18H2,1-3H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,33,34,35,36)
InChIKeyQRUBRCCAJIEWNK-UHFFFAOYSA-N
MW846.94 g/mol
LogP4.45
Rot. Bonds23

About [1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite

[1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite (PubChem CID 71539981) has the molecular formula C32H38N4O15S4 and a molecular weight of 846.94 g/mol. Its IUPAC name is [1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite.

Molecular Properties

Compound Name[1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite
PubChem CID71539981
Molecular FormulaC32H38N4O15S4
Molecular Weight846.94 g/mol
Exact Mass846.12
IUPAC Name[1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite
SMILESCOc1cc(Cc2cnc(NC(CC(OS(=O)O)c3ccccc3)OS(=O)O)nc2NC(CC(OS(=O)O)c2ccccc2)OS(=O)O)cc(OC)c1OC
InChIInChI=1S/C32H38N4O15S4/c1-45-26-15-20(16-27(46-2)30(26)47-3)14-23-19-33-32(35-29(51-55(43)44)18-25(49-53(39)40)22-12-8-5-9-13-22)36-31(23)34-28(50-54(41)42)17-24(48-52(37)38)21-10-6-4-7-11-21/h4-13,15-16,19,24-25,28-29H,14,17-18H2,1-3H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,33,34,35,36)
InChIKeyQRUBRCCAJIEWNK-UHFFFAOYSA-N
XLogP4.45
TPSA263.65 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.94
LogP ≤ 54.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-N-benzyl-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 23452352
2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate
CID 158566993
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
(3-amino-1-phenylbutyl) hydrogen sulfite
CID 174541474
N-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]-2-(1-methoxyethoxy)acetamide
CID 70591737
5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953463
3-phenyl-3-[(3,4,5-trimethoxyphenyl)methoxy]propanoic acid
CID 91360158
5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 59598768
2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 23452389
N',N'-diphenyl-2-(3,4,5-trimethoxyphenyl)acetohydrazide
CID 7927150
(2R)-2-phenyl-2-[3-(3,4,5-trimethoxyphenyl)propanoylamino]acetic acid
CID 119367644
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one
CID 135862848

Frequently Asked Questions

What is the IUPAC name of [1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite?
The IUPAC name of [1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite (CID 71539981) is [1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite.
What is the SMILES notation for [1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite?
The canonical SMILES for [1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite is COc1cc(Cc2cnc(NC(CC(OS(=O)O)c3ccccc3)OS(=O)O)nc2NC(CC(OS(=O)O)c2ccccc2)OS(=O)O)cc(OC)c1OC.
What is the InChIKey of [1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite?
The InChIKey is QRUBRCCAJIEWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O15S4/c1-45-26-15-20(16-27(46-2)30(26)47-3)14-23-19-33-32(35-29(51-55(43)44)18-25(49-53(39)40)22-12-8-5-9-13-22)36-31(23)34-28(50-54(41)42)17-24(48-52(37)38)21-10-6-4-7-11-21/h4-13,15-16,19,24-25,28-29H,14,17-18H2,1-3H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,33,34,35,36).
What are the key properties of [1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite?
[1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite has a molecular weight of 846.94 g/mol, XLogP of 4.45, 23 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-3-[[2-[(3-phenyl-1,3-disulfinooxypropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]-3-sulfinooxypropyl] hydrogen sulfite is sourced from PubChem (CID 71539981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).