2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C15H18FN3OS — CID 136857296

IUPAC2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(N)c2ccc(F)cc2)n1
InChIInChI=1S/C15H18FN3OS/c1-2-3-12-8-14(20)19-15(18-12)21-9-13(17)10-4-6-11(16)7-5-10/h4-8,13H,2-3,9,17H2,1H3,(H,18,19,20)
InChIKeyALHXQEDYDHVGGN-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.65
Rot. Bonds6

About 2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 136857296) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID136857296
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(N)c2ccc(F)cc2)n1
InChIInChI=1S/C15H18FN3OS/c1-2-3-12-8-14(20)19-15(18-12)21-9-13(17)10-4-6-11(16)7-5-10/h4-8,13H,2-3,9,17H2,1H3,(H,18,19,20)
InChIKeyALHXQEDYDHVGGN-UHFFFAOYSA-N
XLogP2.65
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 136857296) is 2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(N)c2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is ALHXQEDYDHVGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c1-2-3-12-8-14(20)19-15(18-12)21-9-13(17)10-4-6-11(16)7-5-10/h4-8,13H,2-3,9,17H2,1H3,(H,18,19,20).
What are the key properties of 2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 307.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136857296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).