4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile

C18H18N4O2S — CID 45029198

IUPAC4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCC2CO2)nc1N1CCOCC1
InChIInChI=1S/C18H18N4O2S/c19-10-15-16(13-4-2-1-3-5-13)20-18(25-12-14-11-24-14)21-17(15)22-6-8-23-9-7-22/h1-5,14H,6-9,11-12H2
InChIKeyRJNDVEKZNZXAAU-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.34
Rot. Bonds5

About 4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile

4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile (PubChem CID 45029198) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
PubChem CID45029198
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCC2CO2)nc1N1CCOCC1
InChIInChI=1S/C18H18N4O2S/c19-10-15-16(13-4-2-1-3-5-13)20-18(25-12-14-11-24-14)21-17(15)22-6-8-23-9-7-22/h1-5,14H,6-9,11-12H2
InChIKeyRJNDVEKZNZXAAU-UHFFFAOYSA-N
XLogP2.34
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile (CID 45029198) is 4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(SCC2CO2)nc1N1CCOCC1.
What is the InChIKey of 4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is RJNDVEKZNZXAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c19-10-15-16(13-4-2-1-3-5-13)20-18(25-12-14-11-24-14)21-17(15)22-6-8-23-9-7-22/h1-5,14H,6-9,11-12H2.
What are the key properties of 4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile?
4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 354.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-2-(oxiran-2-ylmethylsulfanyl)-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 45029198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).