2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C11H6Cl2F3N3OS — CID 137084426

IUPAC2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1nc(C(F)(F)F)c(Sc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C11H6Cl2F3N3OS/c12-5-2-1-4(3-6(5)13)21-7-8(11(14,15)16)18-10(17)19-9(7)20/h1-3H,(H3,17,18,19,20)
InChIKeyFJRWQBGXXARAJI-UHFFFAOYSA-N
MW356.16 g/mol
LogP3.83
Rot. Bonds2

About 2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137084426) has the molecular formula C11H6Cl2F3N3OS and a molecular weight of 356.16 g/mol. Its IUPAC name is 2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137084426
Molecular FormulaC11H6Cl2F3N3OS
Molecular Weight356.16 g/mol
Exact Mass354.96
IUPAC Name2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1nc(C(F)(F)F)c(Sc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C11H6Cl2F3N3OS/c12-5-2-1-4(3-6(5)13)21-7-8(11(14,15)16)18-10(17)19-9(7)20/h1-3H,(H3,17,18,19,20)
InChIKeyFJRWQBGXXARAJI-UHFFFAOYSA-N
XLogP3.83
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137084426) is 2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is Nc1nc(C(F)(F)F)c(Sc2ccc(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is FJRWQBGXXARAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2F3N3OS/c12-5-2-1-4(3-6(5)13)21-7-8(11(14,15)16)18-10(17)19-9(7)20/h1-3H,(H3,17,18,19,20).
What are the key properties of 2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 356.16 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,4-dichlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137084426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).