3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C10H12N4O2S — CID 5472765

IUPAC3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCn1c(=O)[nH]c(N2CCOCC2)c(C#N)c1=S
InChIInChI=1S/C10H12N4O2S/c1-13-9(17)7(6-11)8(12-10(13)15)14-2-4-16-5-3-14/h2-5H2,1H3,(H,12,15)
InChIKeyVVBDTHCTBNEKNN-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.15
Rot. Bonds1

About 3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 5472765) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID5472765
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCn1c(=O)[nH]c(N2CCOCC2)c(C#N)c1=S
InChIInChI=1S/C10H12N4O2S/c1-13-9(17)7(6-11)8(12-10(13)15)14-2-4-16-5-3-14/h2-5H2,1H3,(H,12,15)
InChIKeyVVBDTHCTBNEKNN-UHFFFAOYSA-N
XLogP0.15
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 5472765) is 3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cn1c(=O)[nH]c(N2CCOCC2)c(C#N)c1=S.
What is the InChIKey of 3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is VVBDTHCTBNEKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-13-9(17)7(6-11)8(12-10(13)15)14-2-4-16-5-3-14/h2-5H2,1H3,(H,12,15).
What are the key properties of 3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 252.30 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 5472765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).