4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile

C17H18N4O2S — CID 35767331

IUPAC4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SC)nc(N3CCOCC3)c2C#N)cc1
InChIInChI=1S/C17H18N4O2S/c1-22-13-5-3-12(4-6-13)15-14(11-18)16(20-17(19-15)24-2)21-7-9-23-10-8-21/h3-6H,7-10H2,1-2H3
InChIKeyMIPWDAUQHYWUJM-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.58
Rot. Bonds4

About 4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile (PubChem CID 35767331) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
PubChem CID35767331
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SC)nc(N3CCOCC3)c2C#N)cc1
InChIInChI=1S/C17H18N4O2S/c1-22-13-5-3-12(4-6-13)15-14(11-18)16(20-17(19-15)24-2)21-7-9-23-10-8-21/h3-6H,7-10H2,1-2H3
InChIKeyMIPWDAUQHYWUJM-UHFFFAOYSA-N
XLogP2.58
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile (CID 35767331) is 4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile is COc1ccc(-c2nc(SC)nc(N3CCOCC3)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The InChIKey is MIPWDAUQHYWUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-22-13-5-3-12(4-6-13)15-14(11-18)16(20-17(19-15)24-2)21-7-9-23-10-8-21/h3-6H,7-10H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile has a molecular weight of 342.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 35767331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).