1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile

C17H18N4OS — CID 10404121

IUPAC1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile
SMILESCc1nc(N2CCOCC2)c(C#N)c(=S)n1Cc1ccccc1
InChIInChI=1S/C17H18N4OS/c1-13-19-16(20-7-9-22-10-8-20)15(11-18)17(23)21(13)12-14-5-3-2-4-6-14/h2-6H,7-10,12H2,1H3
InChIKeyNBDVGEZSKXUOCU-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.68
Rot. Bonds3

About 1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile

1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 10404121) has the molecular formula C17H18N4OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID10404121
Molecular FormulaC17H18N4OS
Molecular Weight326.42 g/mol
Exact Mass326.12
IUPAC Name1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile
SMILESCc1nc(N2CCOCC2)c(C#N)c(=S)n1Cc1ccccc1
InChIInChI=1S/C17H18N4OS/c1-13-19-16(20-7-9-22-10-8-20)15(11-18)17(23)21(13)12-14-5-3-2-4-6-14/h2-6H,7-10,12H2,1H3
InChIKeyNBDVGEZSKXUOCU-UHFFFAOYSA-N
XLogP2.68
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
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 1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile (CID 10404121) is 1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile is Cc1nc(N2CCOCC2)c(C#N)c(=S)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is NBDVGEZSKXUOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-13-19-16(20-7-9-22-10-8-20)15(11-18)17(23)21(13)12-14-5-3-2-4-6-14/h2-6H,7-10,12H2,1H3.
What are the key properties of 1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile?
1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 326.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 10404121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).