4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one

C13H13N3OS — CID 135407299

IUPAC4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1
InChIInChI=1S/C13H13N3OS/c14-11-9-12(17)16-13(15-11)18-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H3,14,15,16,17)/b7-4+
InChIKeyWFYVTFACCADNKN-QPJJXVBHSA-N
MW259.33 g/mol
LogP2.16
Rot. Bonds4

About 4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135407299) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135407299
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1
InChIInChI=1S/C13H13N3OS/c14-11-9-12(17)16-13(15-11)18-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H3,14,15,16,17)/b7-4+
InChIKeyWFYVTFACCADNKN-QPJJXVBHSA-N
XLogP2.16
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.16
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
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
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Amino-2-[(4-tert-butylbenzyl)sulfanyl]-4-pyrimidinol
CID 135426471
ST50189370
CID 135412240
4-Amino-2-(3-chlorophenylmethylthio)-6-hydroxypyrimidine
CID 135427712
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one (CID 135407299) is 4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1.
What is the InChIKey of 4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is WFYVTFACCADNKN-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-11-9-12(17)16-13(15-11)18-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H3,14,15,16,17)/b7-4+.
What are the key properties of 4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 259.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135407299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).