5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one

Name: 5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₁₀FN₃OS — CID 114207006

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one

SMILESNc1cnc(CSc2ccccc2F)[nH]c1=O

InChIInChI=1S/C11H10FN3OS/c12-7-3-1-2-4-9(7)17-6-10-14-5-8(13)11(16)15-10/h1-5H,6,13H2,(H,14,15,16)

InChIKeyKYGHPTYHLQZVLT-UHFFFAOYSA-N

MW251.29 g/mol

LogP1.78

Rot. Bonds3

About 5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one

5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 114207006) has the molecular formula C₁₁H₁₀FN₃OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name	5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID	114207006
Molecular Formula	C₁₁H₁₀FN₃OS
Molecular Weight	251.29 g/mol
Exact Mass	251.05
IUPAC Name	5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILES	Nc1cnc(CSc2ccccc2F)[nH]c1=O
InChI	InChI=1S/C11H10FN3OS/c12-7-3-1-2-4-9(7)17-6-10-14-5-8(13)11(16)15-10/h1-5H,6,13H2,(H,14,15,16)
InChIKey	KYGHPTYHLQZVLT-UHFFFAOYSA-N
XLogP	1.78
TPSA	71.77 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	251.29
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?

The IUPAC name of 5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 114207006) is 5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?

The canonical SMILES for 5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one is Nc1cnc(CSc2ccccc2F)[nH]c1=O.

What is the InChIKey of 5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?

The InChIKey is KYGHPTYHLQZVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c12-7-3-1-2-4-9(7)17-6-10-14-5-8(13)11(16)15-10/h1-5H,6,13H2,(H,14,15,16).

What are the key properties of 5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?

5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 251.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114207006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 114207006 — identifiers, structure, computed properties (public domain)

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