4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

C15H16N4OS — CID 9123127

IUPAC4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCOCCNc1nc(SC)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C15H16N4OS/c1-20-9-8-17-14-12(10-16)13(18-15(19-14)21-2)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyAJAABHLOAHGLCU-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.80
Rot. Bonds6

About 4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 9123127) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
PubChem CID9123127
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCOCCNc1nc(SC)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C15H16N4OS/c1-20-9-8-17-14-12(10-16)13(18-15(19-14)21-2)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyAJAABHLOAHGLCU-UHFFFAOYSA-N
XLogP2.80
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (CID 9123127) is 4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is COCCNc1nc(SC)nc(-c2ccccc2)c1C#N.
What is the InChIKey of 4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is AJAABHLOAHGLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-20-9-8-17-14-12(10-16)13(18-15(19-14)21-2)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,17,18,19).
What are the key properties of 4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 300.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 9123127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).