1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea

C23H27FN6O — CID 166179116

IUPAC1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C23H27FN6O/c1-17-13-19(29-11-9-28(2)10-12-29)4-5-21(17)27-23(31)26-15-18-3-6-22(20(24)14-18)30-8-7-25-16-30/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,26,27,31)
InChIKeyNRPQKBUSYFOIRC-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.39
Rot. Bonds5

About 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 166179116) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID166179116
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C23H27FN6O/c1-17-13-19(29-11-9-28(2)10-12-29)4-5-21(17)27-23(31)26-15-18-3-6-22(20(24)14-18)30-8-7-25-16-30/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,26,27,31)
InChIKeyNRPQKBUSYFOIRC-UHFFFAOYSA-N
XLogP3.39
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 49127727
2-(2-fluorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 8025203
4-acetamido-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]benzamide
CID 60584832
1-(4-fluoro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 86987548
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 47933212
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxy-2-methylbenzamide
CID 136527948
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 47737914
3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-(4-fluorophenyl)-1-methylurea
CID 166194769
2-(4-chlorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 17484787
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide
CID 56513855
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 110706378
4-amino-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pentanamide;dihydrochloride
CID 120564989

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea (CID 166179116) is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea is Cc1cc(N2CCN(C)CC2)ccc1NC(=O)NCc1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is NRPQKBUSYFOIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-17-13-19(29-11-9-28(2)10-12-29)4-5-21(17)27-23(31)26-15-18-3-6-22(20(24)14-18)30-8-7-25-16-30/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea?
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 422.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 166179116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).