4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile

C15H15N3O2S — CID 46881450

IUPAC4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile
SMILESCCCc1cc(-c2cccc(S(C)(=O)=O)c2)nc(C#N)n1
InChIInChI=1S/C15H15N3O2S/c1-3-5-12-9-14(18-15(10-16)17-12)11-6-4-7-13(8-11)21(2,19)20/h4,6-9H,3,5H2,1-2H3
InChIKeyUXVCQUAZYFJMPX-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.37
Rot. Bonds4

About 4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile

4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile (PubChem CID 46881450) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile
PubChem CID46881450
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile
SMILESCCCc1cc(-c2cccc(S(C)(=O)=O)c2)nc(C#N)n1
InChIInChI=1S/C15H15N3O2S/c1-3-5-12-9-14(18-15(10-16)17-12)11-6-4-7-13(8-11)21(2,19)20/h4,6-9H,3,5H2,1-2H3
InChIKeyUXVCQUAZYFJMPX-UHFFFAOYSA-N
XLogP2.37
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile?
The IUPAC name of 4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile (CID 46881450) is 4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile is CCCc1cc(-c2cccc(S(C)(=O)=O)c2)nc(C#N)n1.
What is the InChIKey of 4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile?
The InChIKey is UXVCQUAZYFJMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-3-5-12-9-14(18-15(10-16)17-12)11-6-4-7-13(8-11)21(2,19)20/h4,6-9H,3,5H2,1-2H3.
What are the key properties of 4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile?
4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile has a molecular weight of 301.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)-6-propylpyrimidine-2-carbonitrile is sourced from PubChem (CID 46881450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).