5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine

C20H18N4O2S — CID 58072685

IUPAC5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
SMILESCCc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C20H18N4O2S/c1-3-18-17(10-4-14-5-11-19(21)22-12-14)20(24-13-23-18)15-6-8-16(9-7-15)27(2,25)26/h5-9,11-13H,3H2,1-2H3,(H2,21,22)
InChIKeyVVROYQRQITXYPS-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.49
Rot. Bonds3

About 5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine

5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine (PubChem CID 58072685) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
PubChem CID58072685
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
SMILESCCc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C20H18N4O2S/c1-3-18-17(10-4-14-5-11-19(21)22-12-14)20(24-13-23-18)15-6-8-16(9-7-15)27(2,25)26/h5-9,11-13H,3H2,1-2H3,(H2,21,22)
InChIKeyVVROYQRQITXYPS-UHFFFAOYSA-N
XLogP2.49
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
The IUPAC name of 5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine (CID 58072685) is 5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine.
What is the SMILES notation for 5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
The canonical SMILES for 5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine is CCc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
The InChIKey is VVROYQRQITXYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-3-18-17(10-4-14-5-11-19(21)22-12-14)20(24-13-23-18)15-6-8-16(9-7-15)27(2,25)26/h5-9,11-13H,3H2,1-2H3,(H2,21,22).
What are the key properties of 5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine has a molecular weight of 378.46 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-ethyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine is sourced from PubChem (CID 58072685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).