5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one

C10H8F2N4OS — CID 114585550

IUPAC5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(F)c(Sc2nc[nH]c(=O)c2N)c(F)c1
InChIInChI=1S/C10H8F2N4OS/c11-5-1-4(13)2-6(12)8(5)18-10-7(14)9(17)15-3-16-10/h1-3H,13-14H2,(H,15,16,17)
InChIKeyZZBWWJKLISCMNC-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.36
Rot. Bonds2

About 5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one

5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 114585550) has the molecular formula C10H8F2N4OS and a molecular weight of 270.26 g/mol. Its IUPAC name is 5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID114585550
Molecular FormulaC10H8F2N4OS
Molecular Weight270.26 g/mol
Exact Mass270.04
IUPAC Name5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(F)c(Sc2nc[nH]c(=O)c2N)c(F)c1
InChIInChI=1S/C10H8F2N4OS/c11-5-1-4(13)2-6(12)8(5)18-10-7(14)9(17)15-3-16-10/h1-3H,13-14H2,(H,15,16,17)
InChIKeyZZBWWJKLISCMNC-UHFFFAOYSA-N
XLogP1.36
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one (CID 114585550) is 5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one is Nc1cc(F)c(Sc2nc[nH]c(=O)c2N)c(F)c1.
What is the InChIKey of 5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ZZBWWJKLISCMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N4OS/c11-5-1-4(13)2-6(12)8(5)18-10-7(14)9(17)15-3-16-10/h1-3H,13-14H2,(H,15,16,17).
What are the key properties of 5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one?
5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 270.26 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-amino-2,6-difluorophenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114585550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).