4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one

C11H11FN4OS — CID 136955856

IUPAC4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
SMILESNCc1cc(F)cc(Sc2nc(N)cc(=O)[nH]2)c1
InChIInChI=1S/C11H11FN4OS/c12-7-1-6(5-13)2-8(3-7)18-11-15-9(14)4-10(17)16-11/h1-4H,5,13H2,(H3,14,15,16,17)
InChIKeyUPIICDYDDBUBJO-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.10
Rot. Bonds3

About 4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 136955856) has the molecular formula C11H11FN4OS and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID136955856
Molecular FormulaC11H11FN4OS
Molecular Weight266.30 g/mol
Exact Mass266.06
IUPAC Name4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
SMILESNCc1cc(F)cc(Sc2nc(N)cc(=O)[nH]2)c1
InChIInChI=1S/C11H11FN4OS/c12-7-1-6(5-13)2-8(3-7)18-11-15-9(14)4-10(17)16-11/h1-4H,5,13H2,(H3,14,15,16,17)
InChIKeyUPIICDYDDBUBJO-UHFFFAOYSA-N
XLogP1.10
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1H-benzimidazol-2-ylsulfanyl)-5-fluorophenyl]methanamine
CID 102818646
4-amino-2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136733822
3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783367
4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 136731401
[3-fluoro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methanamine
CID 102818678
[3-fluoro-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanamine
CID 102818800
4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one
CID 135703673
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
[3-fluoro-5-(4-methylsulfonylphenyl)sulfanylphenyl]methanamine
CID 102818754
4-amino-2-[(5-aminopyrazin-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136726580
4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 136962428
4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 137010439

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one (CID 136955856) is 4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one is NCc1cc(F)cc(Sc2nc(N)cc(=O)[nH]2)c1.
What is the InChIKey of 4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is UPIICDYDDBUBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4OS/c12-7-1-6(5-13)2-8(3-7)18-11-15-9(14)4-10(17)16-11/h1-4H,5,13H2,(H3,14,15,16,17).
What are the key properties of 4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 266.30 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136955856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).