N-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide

C28H32FN5O6 — CID 118727053

IUPACN-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide
SMILESCOc1c(C(=O)N2CCN(CCCNC(=O)c3ccc(O)c(O)c3)CC2)nc(Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C28H32FN5O6/c1-32-23(16-18-4-7-20(29)8-5-18)31-24(25(40-2)28(32)39)27(38)34-14-12-33(13-15-34)11-3-10-30-26(37)19-6-9-21(35)22(36)17-19/h4-9,17,35-36H,3,10-16H2,1-2H3,(H,30,37)
InChIKeyUIKYCFRFIDGLEM-UHFFFAOYSA-N
MW553.59 g/mol
LogP1.51
Rot. Bonds9

About N-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide

N-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide (PubChem CID 118727053) has the molecular formula C28H32FN5O6 and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide
PubChem CID118727053
Molecular FormulaC28H32FN5O6
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC NameN-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide
SMILESCOc1c(C(=O)N2CCN(CCCNC(=O)c3ccc(O)c(O)c3)CC2)nc(Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C28H32FN5O6/c1-32-23(16-18-4-7-20(29)8-5-18)31-24(25(40-2)28(32)39)27(38)34-14-12-33(13-15-34)11-3-10-30-26(37)19-6-9-21(35)22(36)17-19/h4-9,17,35-36H,3,10-16H2,1-2H3,(H,30,37)
InChIKeyUIKYCFRFIDGLEM-UHFFFAOYSA-N
XLogP1.51
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200156
N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200423
N-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 29207413
4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 3645254
4-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224820
3,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 31568208
3-hydroxy-4-methyl-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443390
N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 41135956
3,4-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224898
3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 24804732
4-fluoro-N-[4-oxo-4-(3-piperazin-1-ylpropylamino)butyl]benzamide
CID 119391611
3,4-dichloro-N-[3-[4-[3-[(3,4-dichlorobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 3672547

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide (CID 118727053) is N-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide is COc1c(C(=O)N2CCN(CCCNC(=O)c3ccc(O)c(O)c3)CC2)nc(Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of N-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide?
The InChIKey is UIKYCFRFIDGLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O6/c1-32-23(16-18-4-7-20(29)8-5-18)31-24(25(40-2)28(32)39)27(38)34-14-12-33(13-15-34)11-3-10-30-26(37)19-6-9-21(35)22(36)17-19/h4-9,17,35-36H,3,10-16H2,1-2H3,(H,30,37).
What are the key properties of N-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide?
N-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide has a molecular weight of 553.59 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbonyl]piperazin-1-yl]propyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 118727053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).