ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate

C20H23N5O5S — CID 152718785

IUPACethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate
SMILESCCOC(=O)[C@@](C)(CCn1cnc(-c2ccc(-n3nccn3)cc2)cc1=O)S(C)(=O)=O
InChIInChI=1S/C20H23N5O5S/c1-4-30-19(27)20(2,31(3,28)29)9-12-24-14-21-17(13-18(24)26)15-5-7-16(8-6-15)25-22-10-11-23-25/h5-8,10-11,13-14H,4,9,12H2,1-3H3/t20-/m1/s1
InChIKeyZVEFSZALPVFTID-HXUWFJFHSA-N
MW445.50 g/mol
LogP1.25
Rot. Bonds8

About ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate

ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate (PubChem CID 152718785) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate
PubChem CID152718785
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Nameethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate
SMILESCCOC(=O)[C@@](C)(CCn1cnc(-c2ccc(-n3nccn3)cc2)cc1=O)S(C)(=O)=O
InChIInChI=1S/C20H23N5O5S/c1-4-30-19(27)20(2,31(3,28)29)9-12-24-14-21-17(13-18(24)26)15-5-7-16(8-6-15)25-22-10-11-23-25/h5-8,10-11,13-14H,4,9,12H2,1-3H3/t20-/m1/s1
InChIKeyZVEFSZALPVFTID-HXUWFJFHSA-N
XLogP1.25
TPSA126.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate?
The IUPAC name of ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate (CID 152718785) is ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate.
What is the SMILES notation for ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate?
The canonical SMILES for ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate is CCOC(=O)[C@@](C)(CCn1cnc(-c2ccc(-n3nccn3)cc2)cc1=O)S(C)(=O)=O.
What is the InChIKey of ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate?
The InChIKey is ZVEFSZALPVFTID-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-4-30-19(27)20(2,31(3,28)29)9-12-24-14-21-17(13-18(24)26)15-5-7-16(8-6-15)25-22-10-11-23-25/h5-8,10-11,13-14H,4,9,12H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate?
ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate has a molecular weight of 445.50 g/mol, XLogP of 1.25, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate is sourced from PubChem (CID 152718785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).