6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one

C16H15N3O2S — CID 1258891

IUPAC6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one
SMILESNc1cc(=O)nc(SCc2ccccc2)n1Cc1ccco1
InChIInChI=1S/C16H15N3O2S/c17-14-9-15(20)18-16(19(14)10-13-7-4-8-21-13)22-11-12-5-2-1-3-6-12/h1-9H,10-11,17H2
InChIKeyFQBOXIPSVUMCNN-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.76
Rot. Bonds5

About 6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one

6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one (PubChem CID 1258891) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one
PubChem CID1258891
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one
SMILESNc1cc(=O)nc(SCc2ccccc2)n1Cc1ccco1
InChIInChI=1S/C16H15N3O2S/c17-14-9-15(20)18-16(19(14)10-13-7-4-8-21-13)22-11-12-5-2-1-3-6-12/h1-9H,10-11,17H2
InChIKeyFQBOXIPSVUMCNN-UHFFFAOYSA-N
XLogP2.76
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one?
The IUPAC name of 6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one (CID 1258891) is 6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one is Nc1cc(=O)nc(SCc2ccccc2)n1Cc1ccco1.
What is the InChIKey of 6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one?
The InChIKey is FQBOXIPSVUMCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c17-14-9-15(20)18-16(19(14)10-13-7-4-8-21-13)22-11-12-5-2-1-3-6-12/h1-9H,10-11,17H2.
What are the key properties of 6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one?
6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one has a molecular weight of 313.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-benzylsulfanyl-1-(furan-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 1258891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).