2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one

C12H13N3OS — CID 28982147

IUPAC2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESC[C@@H](N)c1ccccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C12H13N3OS/c1-8(13)9-4-2-3-5-10(9)17-12-14-7-6-11(16)15-12/h2-8H,13H2,1H3,(H,14,15,16)/t8-/m1/s1
InChIKeyVRTOVCAUQQTHHI-MRVPVSSYSA-N
MW247.32 g/mol
LogP1.94
Rot. Bonds3

About 2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one

2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 28982147) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID28982147
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESC[C@@H](N)c1ccccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C12H13N3OS/c1-8(13)9-4-2-3-5-10(9)17-12-14-7-6-11(16)15-12/h2-8H,13H2,1H3,(H,14,15,16)/t8-/m1/s1
InChIKeyVRTOVCAUQQTHHI-MRVPVSSYSA-N
XLogP1.94
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one (CID 28982147) is 2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one is C[C@@H](N)c1ccccc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is VRTOVCAUQQTHHI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8(13)9-4-2-3-5-10(9)17-12-14-7-6-11(16)15-12/h2-8H,13H2,1H3,(H,14,15,16)/t8-/m1/s1.
What are the key properties of 2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 247.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 28982147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).