5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

C29H33N5O5S — CID 174478055

IUPAC5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCc1ccc(S(C)(=O)=O)cc1-c1ccc(N)cc1
InChIInChI=1S/C29H33N5O5S/c1-37-25-14-18(13-21-17-33-29(32)34-28(21)31)15-26(38-2)27(25)39-12-4-5-19-8-11-23(40(3,35)36)16-24(19)20-6-9-22(30)10-7-20/h6-11,14-17H,4-5,12-13,30H2,1-3H3,(H4,31,32,33,34)
InChIKeyDNIQSJOZURUCDY-UHFFFAOYSA-N
MW563.68 g/mol
LogP3.91
Rot. Bonds11

About 5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 174478055) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is 5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
PubChem CID174478055
Molecular FormulaC29H33N5O5S
Molecular Weight563.68 g/mol
Exact Mass563.22
IUPAC Name5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCc1ccc(S(C)(=O)=O)cc1-c1ccc(N)cc1
InChIInChI=1S/C29H33N5O5S/c1-37-25-14-18(13-21-17-33-29(32)34-28(21)31)15-26(38-2)27(25)39-12-4-5-19-8-11-23(40(3,35)36)16-24(19)20-6-9-22(30)10-7-20/h6-11,14-17H,4-5,12-13,30H2,1-3H3,(H4,31,32,33,34)
InChIKeyDNIQSJOZURUCDY-UHFFFAOYSA-N
XLogP3.91
TPSA165.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 53.91
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (CID 174478055) is 5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCc1ccc(S(C)(=O)=O)cc1-c1ccc(N)cc1.
What is the InChIKey of 5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is DNIQSJOZURUCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-37-25-14-18(13-21-17-33-29(32)34-28(21)31)15-26(38-2)27(25)39-12-4-5-19-8-11-23(40(3,35)36)16-24(19)20-6-9-22(30)10-7-20/h6-11,14-17H,4-5,12-13,30H2,1-3H3,(H4,31,32,33,34).
What are the key properties of 5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 563.68 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 174478055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).