methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate

C22H23N3O5S — CID 44574433

IUPACmethyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCOC(=O)c1c(NCC(OC)OC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H23N3O5S/c1-28-17(29-2)14-23-19-18(21(27)30-3)20(26)25(16-12-8-5-9-13-16)22(31)24(19)15-10-6-4-7-11-15/h4-13,17,23H,14H2,1-3H3
InChIKeyLBRLJTULDWYGEK-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.18
Rot. Bonds8

About methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate

methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 44574433) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
PubChem CID44574433
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Namemethyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCOC(=O)c1c(NCC(OC)OC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H23N3O5S/c1-28-17(29-2)14-23-19-18(21(27)30-3)20(26)25(16-12-8-5-9-13-16)22(31)24(19)15-10-6-4-7-11-15/h4-13,17,23H,14H2,1-3H3
InChIKeyLBRLJTULDWYGEK-UHFFFAOYSA-N
XLogP3.18
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (CID 44574433) is methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is COC(=O)c1c(NCC(OC)OC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is LBRLJTULDWYGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-28-17(29-2)14-23-19-18(21(27)30-3)20(26)25(16-12-8-5-9-13-16)22(31)24(19)15-10-6-4-7-11-15/h4-13,17,23H,14H2,1-3H3.
What are the key properties of methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 44574433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).