ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate

C28H32F2N4O5S — CID 137036698

IUPACethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate
SMILES[H]/N=C(\C)C(c1nc(-c2ccc(S(=O)(=O)N(CCC)CCC)cc2)c(C(=O)OCC)c(=O)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C28H32F2N4O5S/c1-5-14-34(15-6-2)40(37,38)20-11-8-18(9-12-20)25-24(28(36)39-7-3)27(35)33-26(32-25)23(17(4)31)21-13-10-19(29)16-22(21)30/h8-13,16,23,31H,5-7,14-15H2,1-4H3,(H,32,33,35)/b31-17+
InChIKeyBIWOUDHQIACNHE-KBVAKVRCSA-N
MW574.65 g/mol
LogP4.87
Rot. Bonds12

About ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 137036698) has the molecular formula C28H32F2N4O5S and a molecular weight of 574.65 g/mol. Its IUPAC name is ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID137036698
Molecular FormulaC28H32F2N4O5S
Molecular Weight574.65 g/mol
Exact Mass574.21
IUPAC Nameethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate
SMILES[H]/N=C(\C)C(c1nc(-c2ccc(S(=O)(=O)N(CCC)CCC)cc2)c(C(=O)OCC)c(=O)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C28H32F2N4O5S/c1-5-14-34(15-6-2)40(37,38)20-11-8-18(9-12-20)25-24(28(36)39-7-3)27(35)33-26(32-25)23(17(4)31)21-13-10-19(29)16-22(21)30/h8-13,16,23,31H,5-7,14-15H2,1-4H3,(H,32,33,35)/b31-17+
InChIKeyBIWOUDHQIACNHE-KBVAKVRCSA-N
XLogP4.87
TPSA133.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 46216248
4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide
CID 137047645

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate (CID 137036698) is ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate is [H]/N=C(\C)C(c1nc(-c2ccc(S(=O)(=O)N(CCC)CCC)cc2)c(C(=O)OCC)c(=O)[nH]1)c1ccc(F)cc1F.
What is the InChIKey of ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is BIWOUDHQIACNHE-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H32F2N4O5S/c1-5-14-34(15-6-2)40(37,38)20-11-8-18(9-12-20)25-24(28(36)39-7-3)27(35)33-26(32-25)23(17(4)31)21-13-10-19(29)16-22(21)30/h8-13,16,23,31H,5-7,14-15H2,1-4H3,(H,32,33,35)/b31-17+.
What are the key properties of ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 574.65 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137036698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).