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

C11H10FN3OS — CID 135448705

IUPAC4-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2ccccc2F)n1
InChIInChI=1S/C11H10FN3OS/c12-8-4-2-1-3-7(8)6-17-11-14-9(13)5-10(16)15-11/h1-5H,6H2,(H3,13,14,15,16)
InChIKeyQHSYWJAAJKBMJQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.78
Rot. Bonds3

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

4-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135448705) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135448705
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name4-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2ccccc2F)n1
InChIInChI=1S/C11H10FN3OS/c12-8-4-2-1-3-7(8)6-17-11-14-9(13)5-10(16)15-11/h1-5H,6H2,(H3,13,14,15,16)
InChIKeyQHSYWJAAJKBMJQ-UHFFFAOYSA-N
XLogP1.78
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
4-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 135427582
2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
6-Amino-2-[(4-tert-butylbenzyl)sulfanyl]-4-pyrimidinol
CID 135426471
ST50189370
CID 135412240
4-Amino-2-(3-chlorophenylmethylthio)-6-hydroxypyrimidine
CID 135427712

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135448705) is 4-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCc2ccccc2F)n1.
What is the InChIKey of 4-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is QHSYWJAAJKBMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c12-8-4-2-1-3-7(8)6-17-11-14-9(13)5-10(16)15-11/h1-5H,6H2,(H3,13,14,15,16).
What are the key properties of 4-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(2-fluorophenyl)methylsulfanyl]-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 4-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135448705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).