2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide

C21H20N4O3S — CID 7217063

IUPAC2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCc2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C21H20N4O3S/c1-25-20(28)17(19(27)24-16-10-6-3-7-11-16)13-23-21(25)29-14-18(26)22-12-15-8-4-2-5-9-15/h2-11,13H,12,14H2,1H3,(H,22,26)(H,24,27)
InChIKeyDUOQZOAZHWHPCS-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.44
Rot. Bonds7

About 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide

2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide (PubChem CID 7217063) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
PubChem CID7217063
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCc2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C21H20N4O3S/c1-25-20(28)17(19(27)24-16-10-6-3-7-11-16)13-23-21(25)29-14-18(26)22-12-15-8-4-2-5-9-15/h2-11,13H,12,14H2,1H3,(H,22,26)(H,24,27)
InChIKeyDUOQZOAZHWHPCS-UHFFFAOYSA-N
XLogP2.44
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide 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 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide (CID 7217063) is 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide is Cn1c(SCC(=O)NCc2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O.
What is the InChIKey of 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The InChIKey is DUOQZOAZHWHPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-25-20(28)17(19(27)24-16-10-6-3-7-11-16)13-23-21(25)29-14-18(26)22-12-15-8-4-2-5-9-15/h2-11,13H,12,14H2,1H3,(H,22,26)(H,24,27).
What are the key properties of 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 7217063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).