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

C10H6ClF2N3OS — CID 114585549

IUPAC4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one
SMILESNc1cc(F)c(Sc2nc[nH]c(=O)c2Cl)c(F)c1
InChIInChI=1S/C10H6ClF2N3OS/c11-7-9(17)15-3-16-10(7)18-8-5(12)1-4(14)2-6(8)13/h1-3H,14H2,(H,15,16,17)
InChIKeyNIGNPKUMGCRLPO-UHFFFAOYSA-N
MW289.69 g/mol
LogP2.43
Rot. Bonds2

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

4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one (PubChem CID 114585549) has the molecular formula C10H6ClF2N3OS and a molecular weight of 289.69 g/mol. Its IUPAC name is 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one
PubChem CID114585549
Molecular FormulaC10H6ClF2N3OS
Molecular Weight289.69 g/mol
Exact Mass288.99
IUPAC Name4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one
SMILESNc1cc(F)c(Sc2nc[nH]c(=O)c2Cl)c(F)c1
InChIInChI=1S/C10H6ClF2N3OS/c11-7-9(17)15-3-16-10(7)18-8-5(12)1-4(14)2-6(8)13/h1-3H,14H2,(H,15,16,17)
InChIKeyNIGNPKUMGCRLPO-UHFFFAOYSA-N
XLogP2.43
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one (CID 114585549) is 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one is Nc1cc(F)c(Sc2nc[nH]c(=O)c2Cl)c(F)c1.
What is the InChIKey of 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one?
The InChIKey is NIGNPKUMGCRLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2N3OS/c11-7-9(17)15-3-16-10(7)18-8-5(12)1-4(14)2-6(8)13/h1-3H,14H2,(H,15,16,17).
What are the key properties of 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one?
4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one has a molecular weight of 289.69 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 114585549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).