2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C15H16N6S — CID 175880717

IUPAC2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2nc(Sc3ccc(N)cc3)ncc2C)n[nH]1
InChIInChI=1S/C15H16N6S/c1-9-8-17-15(22-12-5-3-11(16)4-6-12)19-14(9)18-13-7-10(2)20-21-13/h3-8H,16H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyCXVRFYMLTNPYDA-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.29
Rot. Bonds4

About 2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 175880717) has the molecular formula C15H16N6S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID175880717
Molecular FormulaC15H16N6S
Molecular Weight312.40 g/mol
Exact Mass312.12
IUPAC Name2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2nc(Sc3ccc(N)cc3)ncc2C)n[nH]1
InChIInChI=1S/C15H16N6S/c1-9-8-17-15(22-12-5-3-11(16)4-6-12)19-14(9)18-13-7-10(2)20-21-13/h3-8H,16H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyCXVRFYMLTNPYDA-UHFFFAOYSA-N
XLogP3.29
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 175880717) is 2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cc(Nc2nc(Sc3ccc(N)cc3)ncc2C)n[nH]1.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is CXVRFYMLTNPYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6S/c1-9-8-17-15(22-12-5-3-11(16)4-6-12)19-14(9)18-13-7-10(2)20-21-13/h3-8H,16H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 312.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 175880717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).