[4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid

C16H19N7O4S2 — CID 143725060

IUPAC[4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid
SMILESCOc1cc(CN(N)c2nc(N)nc(-c3cccs3)c2N)ccc1NS(=O)(=O)O
InChIInChI=1S/C16H19N7O4S2/c1-27-11-7-9(4-5-10(11)22-29(24,25)26)8-23(19)15-13(17)14(20-16(18)21-15)12-3-2-6-28-12/h2-7,22H,8,17,19H2,1H3,(H2,18,20,21)(H,24,25,26)
InChIKeyRPMTVNMRUPTTDA-UHFFFAOYSA-N
MW437.51 g/mol
LogP1.47
Rot. Bonds7

About [4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid

[4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid (PubChem CID 143725060) has the molecular formula C16H19N7O4S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is [4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid
PubChem CID143725060
Molecular FormulaC16H19N7O4S2
Molecular Weight437.51 g/mol
Exact Mass437.09
IUPAC Name[4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid
SMILESCOc1cc(CN(N)c2nc(N)nc(-c3cccs3)c2N)ccc1NS(=O)(=O)O
InChIInChI=1S/C16H19N7O4S2/c1-27-11-7-9(4-5-10(11)22-29(24,25)26)8-23(19)15-13(17)14(20-16(18)21-15)12-3-2-6-28-12/h2-7,22H,8,17,19H2,1H3,(H2,18,20,21)(H,24,25,26)
InChIKeyRPMTVNMRUPTTDA-UHFFFAOYSA-N
XLogP1.47
TPSA182.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid
CID 143725069
[4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid
CID 171348267
(2-methoxy-4-methylphenyl)sulfamic acid
CID 57354125
N-[3-[4-(2-hydroxyethyl)-2-methoxyanilino]quinoxalin-2-yl]ethanesulfonamide
CID 174603182
3-amino-N-(2,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 1003456
N-(2,4-dimethoxyphenyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 998090
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 1003782
N-(2-methoxyphenyl)-1-methyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285186
ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate
CID 176729683
N-(5-chloro-2-methoxyphenyl)-1-methyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42349963
N-(4-methoxy-3-sulfamoylphenyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 24514747
methyl 2-thiophen-2-ylquinoline-3-carboxylate
CID 132558070

Frequently Asked Questions

What is the IUPAC name of [4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid?
The IUPAC name of [4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid (CID 143725060) is [4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid.
What is the SMILES notation for [4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid?
The canonical SMILES for [4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid is COc1cc(CN(N)c2nc(N)nc(-c3cccs3)c2N)ccc1NS(=O)(=O)O.
What is the InChIKey of [4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid?
The InChIKey is RPMTVNMRUPTTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O4S2/c1-27-11-7-9(4-5-10(11)22-29(24,25)26)8-23(19)15-13(17)14(20-16(18)21-15)12-3-2-6-28-12/h2-7,22H,8,17,19H2,1H3,(H2,18,20,21)(H,24,25,26).
What are the key properties of [4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid?
[4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid has a molecular weight of 437.51 g/mol, XLogP of 1.47, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid is sourced from PubChem (CID 143725060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).