4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one

C10H6ClF3N4OS — CID 136897083

IUPAC4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2cc(C(F)(F)F)cc(Cl)n2)n1
InChIInChI=1S/C10H6ClF3N4OS/c11-5-1-4(10(12,13)14)2-8(16-5)20-9-17-6(15)3-7(19)18-9/h1-3H,(H3,15,17,18,19)
InChIKeyZZBBWXKTVXZXHO-UHFFFAOYSA-N
MW322.70 g/mol
LogP2.57
Rot. Bonds2

About 4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one

4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one (PubChem CID 136897083) has the molecular formula C10H6ClF3N4OS and a molecular weight of 322.70 g/mol. Its IUPAC name is 4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
PubChem CID136897083
Molecular FormulaC10H6ClF3N4OS
Molecular Weight322.70 g/mol
Exact Mass321.99
IUPAC Name4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2cc(C(F)(F)F)cc(Cl)n2)n1
InChIInChI=1S/C10H6ClF3N4OS/c11-5-1-4(10(12,13)14)2-8(16-5)20-9-17-6(15)3-7(19)18-9/h1-3H,(H3,15,17,18,19)
InChIKeyZZBBWXKTVXZXHO-UHFFFAOYSA-N
XLogP2.57
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one (CID 136897083) is 4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(Sc2cc(C(F)(F)F)cc(Cl)n2)n1.
What is the InChIKey of 4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is ZZBBWXKTVXZXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N4OS/c11-5-1-4(10(12,13)14)2-8(16-5)20-9-17-6(15)3-7(19)18-9/h1-3H,(H3,15,17,18,19).
What are the key properties of 4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 322.70 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136897083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).