[2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid

C21H26N6O4S — CID 150396989

IUPAC[2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(CN(C)S(=O)(=O)O)c1-c1cccc(N)c1
InChIInChI=1S/C21H26N6O4S/c1-3-31-18-9-13(7-15-11-25-21(24)26-20(15)23)8-16(12-27(2)32(28,29)30)19(18)14-5-4-6-17(22)10-14/h4-6,8-11H,3,7,12,22H2,1-2H3,(H,28,29,30)(H4,23,24,25,26)
InChIKeyHCYJHIMKMJBSJV-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.11
Rot. Bonds8

About [2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid

[2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid (PubChem CID 150396989) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is [2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid.

Molecular Properties

Compound Name[2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid
PubChem CID150396989
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name[2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(CN(C)S(=O)(=O)O)c1-c1cccc(N)c1
InChIInChI=1S/C21H26N6O4S/c1-3-31-18-9-13(7-15-11-25-21(24)26-20(15)23)8-16(12-27(2)32(28,29)30)19(18)14-5-4-6-17(22)10-14/h4-6,8-11H,3,7,12,22H2,1-2H3,(H,28,29,30)(H4,23,24,25,26)
InChIKeyHCYJHIMKMJBSJV-UHFFFAOYSA-N
XLogP2.11
TPSA170.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[[3,5-diethoxy-4-(3-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22637054
5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-phenylphenol
CID 147335866
N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide
CID 22637026
5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine
CID 22636923
5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22637019
5-[[3,5-diethoxy-4-(furan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636965
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22637002
5-[[3-ethoxy-4-(4-methoxyphenyl)-5-propan-2-yloxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22636903
5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 22636806
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(2,4-dimethoxyphenyl)-3-ethoxyphenol
CID 70131470
5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636928

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid?
The IUPAC name of [2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid (CID 150396989) is [2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid.
What is the SMILES notation for [2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid?
The canonical SMILES for [2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid is CCOc1cc(Cc2cnc(N)nc2N)cc(CN(C)S(=O)(=O)O)c1-c1cccc(N)c1.
What is the InChIKey of [2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid?
The InChIKey is HCYJHIMKMJBSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-3-31-18-9-13(7-15-11-25-21(24)26-20(15)23)8-16(12-27(2)32(28,29)30)19(18)14-5-4-6-17(22)10-14/h4-6,8-11H,3,7,12,22H2,1-2H3,(H,28,29,30)(H4,23,24,25,26).
What are the key properties of [2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid?
[2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid has a molecular weight of 458.54 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid is sourced from PubChem (CID 150396989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).