2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine

C11H10F3N5OS — CID 63592655

IUPAC2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2cc(OC(F)F)c(F)cc2N)n1
InChIInChI=1S/C11H10F3N5OS/c12-4-1-5(15)7(2-6(4)20-10(13)14)21-11-18-8(16)3-9(17)19-11/h1-3,10H,15H2,(H4,16,17,18,19)
InChIKeyMOWOWWLAUUERDM-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.11
Rot. Bonds4

About 2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine

2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 63592655) has the molecular formula C11H10F3N5OS and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine
PubChem CID63592655
Molecular FormulaC11H10F3N5OS
Molecular Weight317.30 g/mol
Exact Mass317.06
IUPAC Name2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2cc(OC(F)F)c(F)cc2N)n1
InChIInChI=1S/C11H10F3N5OS/c12-4-1-5(15)7(2-6(4)20-10(13)14)21-11-18-8(16)3-9(17)19-11/h1-3,10H,15H2,(H4,16,17,18,19)
InChIKeyMOWOWWLAUUERDM-UHFFFAOYSA-N
XLogP2.11
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine (CID 63592655) is 2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine is Nc1cc(N)nc(Sc2cc(OC(F)F)c(F)cc2N)n1.
What is the InChIKey of 2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is MOWOWWLAUUERDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5OS/c12-4-1-5(15)7(2-6(4)20-10(13)14)21-11-18-8(16)3-9(17)19-11/h1-3,10H,15H2,(H4,16,17,18,19).
What are the key properties of 2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine?
2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 317.30 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 63592655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).