propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate

C26H32N4O3S — CID 44575080

IUPACpropan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCN(CC)CCNc1c(C(=O)OC(C)C)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1
InChIInChI=1S/C26H32N4O3S/c1-5-28(6-2)18-17-27-23-22(25(32)33-19(3)4)24(31)30(21-15-11-8-12-16-21)26(34)29(23)20-13-9-7-10-14-20/h7-16,19,27H,5-6,17-18H2,1-4H3
InChIKeyRRWGBFFOSXNVPS-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.68
Rot. Bonds10

About propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate

propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 44575080) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
PubChem CID44575080
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Namepropan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCN(CC)CCNc1c(C(=O)OC(C)C)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1
InChIInChI=1S/C26H32N4O3S/c1-5-28(6-2)18-17-27-23-22(25(32)33-19(3)4)24(31)30(21-15-11-8-12-16-21)26(34)29(23)20-13-9-7-10-14-20/h7-16,19,27H,5-6,17-18H2,1-4H3
InChIKeyRRWGBFFOSXNVPS-UHFFFAOYSA-N
XLogP4.68
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (CID 44575080) is propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is CCN(CC)CCNc1c(C(=O)OC(C)C)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1.
What is the InChIKey of propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is RRWGBFFOSXNVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-5-28(6-2)18-17-27-23-22(25(32)33-19(3)4)24(31)30(21-15-11-8-12-16-21)26(34)29(23)20-13-9-7-10-14-20/h7-16,19,27H,5-6,17-18H2,1-4H3.
What are the key properties of propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 480.63 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 44575080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).