4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide

C25H28F2N4O3S — CID 137047645

IUPAC4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide
SMILES[H]/N=C(\C)C(c1nc(-c2ccc(S(=O)(=O)N(CCC)CCC)cc2)cc(=O)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C25H28F2N4O3S/c1-4-12-31(13-5-2)35(33,34)19-9-6-17(7-10-19)22-15-23(32)30-25(29-22)24(16(3)28)20-11-8-18(26)14-21(20)27/h6-11,14-15,24,28H,4-5,12-13H2,1-3H3,(H,29,30,32)/b28-16+
InChIKeyVKUBWOGLWOWSNW-LQKURTRISA-N
MW502.59 g/mol
LogP4.70
Rot. Bonds10

About 4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide

4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide (PubChem CID 137047645) has the molecular formula C25H28F2N4O3S and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide
PubChem CID137047645
Molecular FormulaC25H28F2N4O3S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide
SMILES[H]/N=C(\C)C(c1nc(-c2ccc(S(=O)(=O)N(CCC)CCC)cc2)cc(=O)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C25H28F2N4O3S/c1-4-12-31(13-5-2)35(33,34)19-9-6-17(7-10-19)22-15-23(32)30-25(29-22)24(16(3)28)20-11-8-18(26)14-21(20)27/h6-11,14-15,24,28H,4-5,12-13H2,1-3H3,(H,29,30,32)/b28-16+
InChIKeyVKUBWOGLWOWSNW-LQKURTRISA-N
XLogP4.70
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-(4-fluorophenyl)-6-oxopyrimidin-1(6H)-yl)-N-(4-sulfamoylbenzyl)butanamide
CID 49729324
4-[8-(2,4-difluorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide
CID 68088133
4-[3-(2,4-difluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dipropylbenzenesulfonamide
CID 68088168
4-[3-(2,4-difluorophenyl)-2,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dipropylbenzenesulfonamide
CID 68088383
4-[7-methyl-4-oxo-8-[4-(trifluoromethyl)phenyl]pyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide
CID 68088538
4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide
CID 123458397
ethyl 2-[1-(2,4-difluorophenyl)-2-iminopropyl]-4-[4-(dipropylsulfamoyl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 137036698
4-[3-(2,4-difluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]benzenesulfonamide
CID 156199148
2-(4-(4-fluorophenyl)-6-oxopyrimidin-1(6H)-yl)-N-(4-sulfamoylphenethyl)acetamide
CID 25884795
2-(4-(2-fluorophenyl)-6-oxopyrimidin-1(6H)-yl)-N-(4-sulfamoylphenethyl)acetamide
CID 25884988
N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide
CID 42977245
N-(2-(4-(4-fluorophenyl)-6-oxopyrimidin-1(6H)-yl)ethyl)-4-methylbenzenesulfonamide
CID 90516464

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide (CID 137047645) is 4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide is [H]/N=C(\C)C(c1nc(-c2ccc(S(=O)(=O)N(CCC)CCC)cc2)cc(=O)[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide?
The InChIKey is VKUBWOGLWOWSNW-LQKURTRISA-N. The full InChI is InChI=1S/C25H28F2N4O3S/c1-4-12-31(13-5-2)35(33,34)19-9-6-17(7-10-19)22-15-23(32)30-25(29-22)24(16(3)28)20-11-8-18(26)14-21(20)27/h6-11,14-15,24,28H,4-5,12-13H2,1-3H3,(H,29,30,32)/b28-16+.
What are the key properties of 4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide?
4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 502.59 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 137047645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).