5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine

C26H28N6O4S — CID 5271326

IUPAC5-[[4-[2-[4-(4-aminophenyl)sulfonylanilino]ethoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCOC1=C(C=CC(=C1)CC2=CN=C(N=C2N)N)OCCNC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N
InChIInChI=1S/C26H28N6O4S/c1-35-24-15-17(14-18-16-31-26(29)32-25(18)28)2-11-23(24)36-13-12-30-20-5-9-22(10-6-20)37(33,34)21-7-3-19(27)4-8-21/h2-11,15-16,30H,12-14,27H2,1H3,(H4,28,29,31,32)
InChIKeyXQAWVWHATMFVDD-UHFFFAOYSA-N
MW520.60 g/mol
LogP2.80
Rot. Bonds10

About 5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine

5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 5271326) has the molecular formula C26H28N6O4S and a molecular weight of 520.60 g/mol. Its IUPAC name is 5-[[4-[2-[4-(4-aminophenyl)sulfonylanilino]ethoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID5271326
Molecular FormulaC26H28N6O4S
Molecular Weight520.60 g/mol
Exact Mass520.19
IUPAC Name5-[[4-[2-[4-(4-aminophenyl)sulfonylanilino]ethoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCOC1=C(C=CC(=C1)CC2=CN=C(N=C2N)N)OCCNC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N
InChIInChI=1S/C26H28N6O4S/c1-35-24-15-17(14-18-16-31-26(29)32-25(18)28)2-11-23(24)36-13-12-30-20-5-9-22(10-6-20)37(33,34)21-7-3-19(27)4-8-21/h2-11,15-16,30H,12-14,27H2,1H3,(H4,28,29,31,32)
InChIKeyXQAWVWHATMFVDD-UHFFFAOYSA-N
XLogP2.80
TPSA177.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity782

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Tribrissen
CID 64932
(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739918
5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 25160153
5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)pyrimidine-2,4-diamine
CID 44409831
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
Primor
CID 134848
2-(4-tert-butylphenoxy)-N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}acetamide
CID 1183047
5-[[4-(4-Aminophenoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 44532719
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 44532757
2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764396
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
Benzenesulfonamide, 4-amino-N-(5,6-dimethoxy-4-pyrimidinyl)-, mixt. with 5-((3,4,5-trimethoxyphenyl)methyl)-2,4-pyrimidinediamine
CID 64933

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine (CID 5271326) is 5-[[4-[2-[4-(4-aminophenyl)sulfonylanilino]ethoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine is COC1=C(C=CC(=C1)CC2=CN=C(N=C2N)N)OCCNC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N.
What is the InChIKey of 5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is XQAWVWHATMFVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-35-24-15-17(14-18-16-31-26(29)32-25(18)28)2-11-23(24)36-13-12-30-20-5-9-22(10-6-20)37(33,34)21-7-3-19(27)4-8-21/h2-11,15-16,30H,12-14,27H2,1H3,(H4,28,29,31,32).
What are the key properties of 5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 520.60 g/mol, XLogP of 2.80, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 5271326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).