N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine

C22H27N5OS — CID 163247217

IUPACN-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine
SMILESCNCCCOc1cc(-c2c(C)cccc2C)nc(NSc2cccc(N)c2)n1
InChIInChI=1S/C22H27N5OS/c1-15-7-4-8-16(2)21(15)19-14-20(28-12-6-11-24-3)26-22(25-19)27-29-18-10-5-9-17(23)13-18/h4-5,7-10,13-14,24H,6,11-12,23H2,1-3H3,(H,25,26,27)
InChIKeyWKBRDBLVLPBGSK-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.45
Rot. Bonds9

About N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine

N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine (PubChem CID 163247217) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine
PubChem CID163247217
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC NameN-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine
SMILESCNCCCOc1cc(-c2c(C)cccc2C)nc(NSc2cccc(N)c2)n1
InChIInChI=1S/C22H27N5OS/c1-15-7-4-8-16(2)21(15)19-14-20(28-12-6-11-24-3)26-22(25-19)27-29-18-10-5-9-17(23)13-18/h4-5,7-10,13-14,24H,6,11-12,23H2,1-3H3,(H,25,26,27)
InChIKeyWKBRDBLVLPBGSK-UHFFFAOYSA-N
XLogP4.45
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine?
The IUPAC name of N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine (CID 163247217) is N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine.
What is the SMILES notation for N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine?
The canonical SMILES for N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine is CNCCCOc1cc(-c2c(C)cccc2C)nc(NSc2cccc(N)c2)n1.
What is the InChIKey of N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine?
The InChIKey is WKBRDBLVLPBGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-15-7-4-8-16(2)21(15)19-14-20(28-12-6-11-24-3)26-22(25-19)27-29-18-10-5-9-17(23)13-18/h4-5,7-10,13-14,24H,6,11-12,23H2,1-3H3,(H,25,26,27).
What are the key properties of N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine?
N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine has a molecular weight of 409.56 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine is sourced from PubChem (CID 163247217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).