3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine

C13H13N3OS — CID 64648061

IUPAC3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine
SMILESNC1c2ccccc2OCC1Sc1ncccn1
InChIInChI=1S/C13H13N3OS/c14-12-9-4-1-2-5-10(9)17-8-11(12)18-13-15-6-3-7-16-13/h1-7,11-12H,8,14H2
InChIKeyUJQHJQHULZDARE-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.03
Rot. Bonds2

About 3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine

3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine (PubChem CID 64648061) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine
PubChem CID64648061
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine
SMILESNC1c2ccccc2OCC1Sc1ncccn1
InChIInChI=1S/C13H13N3OS/c14-12-9-4-1-2-5-10(9)17-8-11(12)18-13-15-6-3-7-16-13/h1-7,11-12H,8,14H2
InChIKeyUJQHJQHULZDARE-UHFFFAOYSA-N
XLogP2.03
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine (CID 64648061) is 3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine is NC1c2ccccc2OCC1Sc1ncccn1.
What is the InChIKey of 3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is UJQHJQHULZDARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-12-9-4-1-2-5-10(9)17-8-11(12)18-13-15-6-3-7-16-13/h1-7,11-12H,8,14H2.
What are the key properties of 3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine?
3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 259.33 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 64648061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).