N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine

C12H14N4O2S — CID 118374959

IUPACN-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine
SMILESCOc1ncnc(NSc2ccc(N)cc2)c1OC
InChIInChI=1S/C12H14N4O2S/c1-17-10-11(14-7-15-12(10)18-2)16-19-9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKeyPBXOMANKRMRBIF-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.20
Rot. Bonds5

About N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine

N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine (PubChem CID 118374959) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine
PubChem CID118374959
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine
SMILESCOc1ncnc(NSc2ccc(N)cc2)c1OC
InChIInChI=1S/C12H14N4O2S/c1-17-10-11(14-7-15-12(10)18-2)16-19-9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKeyPBXOMANKRMRBIF-UHFFFAOYSA-N
XLogP2.20
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine?
The IUPAC name of N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine (CID 118374959) is N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine.
What is the SMILES notation for N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine?
The canonical SMILES for N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine is COc1ncnc(NSc2ccc(N)cc2)c1OC.
What is the InChIKey of N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine?
The InChIKey is PBXOMANKRMRBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-17-10-11(14-7-15-12(10)18-2)16-19-9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16).
What are the key properties of N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine?
N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine has a molecular weight of 278.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)sulfanyl-5,6-dimethoxypyrimidin-4-amine is sourced from PubChem (CID 118374959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).