4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one

C11H13N5OS — CID 136835819

IUPAC4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
SMILESCNCc1cccnc1Sc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C11H13N5OS/c1-13-6-7-3-2-4-14-10(7)18-11-15-8(12)5-9(17)16-11/h2-5,13H,6H2,1H3,(H3,12,15,16,17)
InChIKeyDALRVAMGLVCQJV-UHFFFAOYSA-N
MW263.33 g/mol
LogP0.62
Rot. Bonds4

About 4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one

4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one (PubChem CID 136835819) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
PubChem CID136835819
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
SMILESCNCc1cccnc1Sc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C11H13N5OS/c1-13-6-7-3-2-4-14-10(7)18-11-15-8(12)5-9(17)16-11/h2-5,13H,6H2,1H3,(H3,12,15,16,17)
InChIKeyDALRVAMGLVCQJV-UHFFFAOYSA-N
XLogP0.62
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one (CID 136835819) is 4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one is CNCc1cccnc1Sc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is DALRVAMGLVCQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-13-6-7-3-2-4-14-10(7)18-11-15-8(12)5-9(17)16-11/h2-5,13H,6H2,1H3,(H3,12,15,16,17).
What are the key properties of 4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 263.33 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136835819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).