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

C24H28N4O3S — CID 44575033

IUPACpropan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCC(C)OC(=O)c1c(NCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H28N4O3S/c1-17(2)31-23(30)20-21(25-15-16-26(3)4)27(18-11-7-5-8-12-18)24(32)28(22(20)29)19-13-9-6-10-14-19/h5-14,17,25H,15-16H2,1-4H3
InChIKeyJJYWKYDFAWBSCJ-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.90
Rot. Bonds8

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

propan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 44575033) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is propan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
PubChem CID44575033
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Namepropan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCC(C)OC(=O)c1c(NCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H28N4O3S/c1-17(2)31-23(30)20-21(25-15-16-26(3)4)27(18-11-7-5-8-12-18)24(32)28(22(20)29)19-13-9-6-10-14-19/h5-14,17,25H,15-16H2,1-4H3
InChIKeyJJYWKYDFAWBSCJ-UHFFFAOYSA-N
XLogP3.90
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.90
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-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (CID 44575033) is propan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is CC(C)OC(=O)c1c(NCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of propan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is JJYWKYDFAWBSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-17(2)31-23(30)20-21(25-15-16-26(3)4)27(18-11-7-5-8-12-18)24(32)28(22(20)29)19-13-9-6-10-14-19/h5-14,17,25H,15-16H2,1-4H3.
What are the key properties of propan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
propan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 3.90, 8 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-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 44575033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).