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

C26H30N4O3S — CID 44575135

IUPACethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCC2CCCN2C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H30N4O3S/c1-3-33-25(32)22-23(27-17-16-19-15-10-18-28(19)2)29(20-11-6-4-7-12-20)26(34)30(24(22)31)21-13-8-5-9-14-21/h4-9,11-14,19,27H,3,10,15-18H2,1-2H3
InChIKeySFSVPKUSQYRTIX-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.43
Rot. Bonds8

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

ethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 44575135) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is ethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
PubChem CID44575135
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Nameethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCC2CCCN2C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H30N4O3S/c1-3-33-25(32)22-23(27-17-16-19-15-10-18-28(19)2)29(20-11-6-4-7-12-20)26(34)30(24(22)31)21-13-8-5-9-14-21/h4-9,11-14,19,27H,3,10,15-18H2,1-2H3
InChIKeySFSVPKUSQYRTIX-UHFFFAOYSA-N
XLogP4.43
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 3691990
Ethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575032
Propan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575033
Ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575034
Propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575080
Ethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575137
Ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44574432
Methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44574433
Methyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44574992
Ethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575081
Ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575082
Ethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575083

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (CID 44575135) is ethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is CCOC(=O)c1c(NCCC2CCCN2C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is SFSVPKUSQYRTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-3-33-25(32)22-23(27-17-16-19-15-10-18-28(19)2)29(20-11-6-4-7-12-20)26(34)30(24(22)31)21-13-8-5-9-14-21/h4-9,11-14,19,27H,3,10,15-18H2,1-2H3.
What are the key properties of ethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
ethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 478.62 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 44575135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).