S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine

C19H19N5O4S — CID 143015859

IUPACS-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine
SMILESCOc1ccc(Nc2nccc(Nc3ccc4c(c3SN)OCO4)n2)cc1OC
InChIInChI=1S/C19H19N5O4S/c1-25-13-5-3-11(9-15(13)26-2)22-19-21-8-7-16(24-19)23-12-4-6-14-17(18(12)29-20)28-10-27-14/h3-9H,10,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyZCXUDGOAAVXFDL-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.68
Rot. Bonds7

About S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine

S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine (PubChem CID 143015859) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine
PubChem CID143015859
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC NameS-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine
SMILESCOc1ccc(Nc2nccc(Nc3ccc4c(c3SN)OCO4)n2)cc1OC
InChIInChI=1S/C19H19N5O4S/c1-25-13-5-3-11(9-15(13)26-2)22-19-21-8-7-16(24-19)23-12-4-6-14-17(18(12)29-20)28-10-27-14/h3-9H,10,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyZCXUDGOAAVXFDL-UHFFFAOYSA-N
XLogP3.68
TPSA112.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905279
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
4-N-(1,3-benzodioxol-5-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905311
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905312
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112892719
2-N-(3,4-dimethoxyphenyl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 10133924
4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 11724549
amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol
CID 176696504
2-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903943
4-N-(3,4-dimethoxyphenyl)-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903113
6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878661

Frequently Asked Questions

What is the IUPAC name of S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine?
The IUPAC name of S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine (CID 143015859) is S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine.
What is the SMILES notation for S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine?
The canonical SMILES for S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine is COc1ccc(Nc2nccc(Nc3ccc4c(c3SN)OCO4)n2)cc1OC.
What is the InChIKey of S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine?
The InChIKey is ZCXUDGOAAVXFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-25-13-5-3-11(9-15(13)26-2)22-19-21-8-7-16(24-19)23-12-4-6-14-17(18(12)29-20)28-10-27-14/h3-9H,10,20H2,1-2H3,(H2,21,22,23,24).
What are the key properties of S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine?
S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine has a molecular weight of 413.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine is sourced from PubChem (CID 143015859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).