6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C12H18N4O3S — CID 2018054

IUPAC6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/CCCN1CCOCC1
InChIInChI=1S/C12H18N4O3S/c17-10-9(11(18)15-12(20)14-10)8-13-2-1-3-16-4-6-19-7-5-16/h8H,1-7H2,(H3,14,15,17,18,20)/b13-8+
InChIKeyAODBMFTWARKGPT-MDWZMJQESA-N
MW298.37 g/mol
LogP0.28
Rot. Bonds5

About 6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2018054) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2018054
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/CCCN1CCOCC1
InChIInChI=1S/C12H18N4O3S/c17-10-9(11(18)15-12(20)14-10)8-13-2-1-3-16-4-6-19-7-5-16/h8H,1-7H2,(H3,14,15,17,18,20)/b13-8+
InChIKeyAODBMFTWARKGPT-MDWZMJQESA-N
XLogP0.28
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 2018054) is 6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1/C=N/CCCN1CCOCC1.
What is the InChIKey of 6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is AODBMFTWARKGPT-MDWZMJQESA-N. The full InChI is InChI=1S/C12H18N4O3S/c17-10-9(11(18)15-12(20)14-10)8-13-2-1-3-16-4-6-19-7-5-16/h8H,1-7H2,(H3,14,15,17,18,20)/b13-8+.
What are the key properties of 6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 298.37 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2018054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).