4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one

C17H13ClFN3OS — CID 135414692

IUPAC4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one
SMILESNc1nc(SCc2c(F)cccc2Cl)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C17H13ClFN3OS/c18-12-7-4-8-13(19)11(12)9-24-17-21-15(20)14(16(23)22-17)10-5-2-1-3-6-10/h1-8H,9H2,(H3,20,21,22,23)
InChIKeyIDIZWCVOJZMLTM-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.10
Rot. Bonds4

About 4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one

4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one (PubChem CID 135414692) has the molecular formula C17H13ClFN3OS and a molecular weight of 361.83 g/mol. Its IUPAC name is 4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one
PubChem CID135414692
Molecular FormulaC17H13ClFN3OS
Molecular Weight361.83 g/mol
Exact Mass361.05
IUPAC Name4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one
SMILESNc1nc(SCc2c(F)cccc2Cl)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C17H13ClFN3OS/c18-12-7-4-8-13(19)11(12)9-24-17-21-15(20)14(16(23)22-17)10-5-2-1-3-6-10/h1-8H,9H2,(H3,20,21,22,23)
InChIKeyIDIZWCVOJZMLTM-UHFFFAOYSA-N
XLogP4.10
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one (CID 135414692) is 4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one is Nc1nc(SCc2c(F)cccc2Cl)[nH]c(=O)c1-c1ccccc1.
What is the InChIKey of 4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one?
The InChIKey is IDIZWCVOJZMLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3OS/c18-12-7-4-8-13(19)11(12)9-24-17-21-15(20)14(16(23)22-17)10-5-2-1-3-6-10/h1-8H,9H2,(H3,20,21,22,23).
What are the key properties of 4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one?
4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one has a molecular weight of 361.83 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135414692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).