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

C19H23N7O5S — CID 143725069

IUPAC[4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid
SMILESCOc1cc(CN(N)c2nc(N)nc(-c3ccccc3OC)c2N)ccc1NS(=O)(=O)O
InChIInChI=1S/C19H23N7O5S/c1-30-14-6-4-3-5-12(14)17-16(20)18(24-19(21)23-17)26(22)10-11-7-8-13(15(9-11)31-2)25-32(27,28)29/h3-9,25H,10,20,22H2,1-2H3,(H2,21,23,24)(H,27,28,29)
InChIKeyWPOBHIQQHJWOHF-UHFFFAOYSA-N
MW461.50 g/mol
LogP1.42
Rot. Bonds8

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

[4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid (PubChem CID 143725069) has the molecular formula C19H23N7O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is [4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid
PubChem CID143725069
Molecular FormulaC19H23N7O5S
Molecular Weight461.50 g/mol
Exact Mass461.15
IUPAC Name[4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid
SMILESCOc1cc(CN(N)c2nc(N)nc(-c3ccccc3OC)c2N)ccc1NS(=O)(=O)O
InChIInChI=1S/C19H23N7O5S/c1-30-14-6-4-3-5-12(14)17-16(20)18(24-19(21)23-17)26(22)10-11-7-8-13(15(9-11)31-2)25-32(27,28)29/h3-9,25H,10,20,22H2,1-2H3,(H2,21,23,24)(H,27,28,29)
InChIKeyWPOBHIQQHJWOHF-UHFFFAOYSA-N
XLogP1.42
TPSA191.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 51.42
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-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid
CID 143725060
[4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid
CID 143725066
N-[3-[4-(2-hydroxyethyl)-2-methoxyanilino]quinoxalin-2-yl]ethanesulfonamide
CID 174603182
(2-methoxy-4-methylphenyl)sulfamic acid
CID 57354125
N-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)sulfamoyl]-N-methylbenzamide
CID 26594486
6-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 15764367
6-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazin-3-amine
CID 174665315
6-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1,3,5-triazine-2,4-diamine
CID 8845028
5-amino-2-fluoro-N-(2-methoxyphenyl)benzenesulfonamide
CID 43255479
2-(2-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]quinoline-4-carboxamide
CID 2965713
2-amino-6-(2-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 28799604
N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide
CID 42276743

Frequently Asked Questions

What is the IUPAC name of [4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid?
The IUPAC name of [4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid (CID 143725069) is [4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid.
What is the SMILES notation for [4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid?
The canonical SMILES for [4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid is COc1cc(CN(N)c2nc(N)nc(-c3ccccc3OC)c2N)ccc1NS(=O)(=O)O.
What is the InChIKey of [4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid?
The InChIKey is WPOBHIQQHJWOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O5S/c1-30-14-6-4-3-5-12(14)17-16(20)18(24-19(21)23-17)26(22)10-11-7-8-13(15(9-11)31-2)25-32(27,28)29/h3-9,25H,10,20,22H2,1-2H3,(H2,21,23,24)(H,27,28,29).
What are the key properties of [4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid?
[4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid has a molecular weight of 461.50 g/mol, XLogP of 1.42, 8 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-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid is sourced from PubChem (CID 143725069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).