2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one

C13H15N3O2S — CID 142864324

IUPAC2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCCO)nc(SCc2ccccc2)[nH]1
InChIInChI=1S/C13H15N3O2S/c17-7-6-14-11-8-12(18)16-13(15-11)19-9-10-4-2-1-3-5-10/h1-5,8,17H,6-7,9H2,(H2,14,15,16,18)
InChIKeyRIGXRSVCRJTNCD-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.47
Rot. Bonds6

About 2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one

2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one (PubChem CID 142864324) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
PubChem CID142864324
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCCO)nc(SCc2ccccc2)[nH]1
InChIInChI=1S/C13H15N3O2S/c17-7-6-14-11-8-12(18)16-13(15-11)19-9-10-4-2-1-3-5-10/h1-5,8,17H,6-7,9H2,(H2,14,15,16,18)
InChIKeyRIGXRSVCRJTNCD-UHFFFAOYSA-N
XLogP1.47
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one (CID 142864324) is 2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one is O=c1cc(NCCO)nc(SCc2ccccc2)[nH]1.
What is the InChIKey of 2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one?
The InChIKey is RIGXRSVCRJTNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c17-7-6-14-11-8-12(18)16-13(15-11)19-9-10-4-2-1-3-5-10/h1-5,8,17H,6-7,9H2,(H2,14,15,16,18).
What are the key properties of 2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one?
2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one has a molecular weight of 277.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 142864324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).