4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline

C18H22FN5 — CID 153407955

IUPAC4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline
SMILESCC1=NC(C)N(c2ccc(NCCCn3ccnc3)c(F)c2)C=C1
InChIInChI=1S/C18H22FN5/c1-14-6-10-24(15(2)22-14)16-4-5-18(17(19)12-16)21-7-3-9-23-11-8-20-13-23/h4-6,8,10-13,15,21H,3,7,9H2,1-2H3
InChIKeyNVAQWXZTJSQNQH-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.66
Rot. Bonds6

About 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline

4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline (PubChem CID 153407955) has the molecular formula C18H22FN5 and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline.

Molecular Properties

Compound Name4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline
PubChem CID153407955
Molecular FormulaC18H22FN5
Molecular Weight327.41 g/mol
Exact Mass327.19
IUPAC Name4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline
SMILESCC1=NC(C)N(c2ccc(NCCCn3ccnc3)c(F)c2)C=C1
InChIInChI=1S/C18H22FN5/c1-14-6-10-24(15(2)22-14)16-4-5-18(17(19)12-16)21-7-3-9-23-11-8-20-13-23/h4-6,8,10-13,15,21H,3,7,9H2,1-2H3
InChIKeyNVAQWXZTJSQNQH-UHFFFAOYSA-N
XLogP3.66
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline
CID 153407957
3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one
CID 72950004
N-(3-imidazol-1-ylpropyl)-2,5-dimethylaniline
CID 54960830
N-(3-imidazol-1-ylpropyl)-2-methyl-5-(trifluoromethyl)aniline
CID 66481735
2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
CID 28826187
1-N-(3-imidazol-1-ylpropyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115378188
5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 66100623
5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile
CID 63673453
3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide
CID 82992923
N-[(4-fluoro-3-methylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 62122292
4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline
CID 103591574
N-(3-imidazol-1-ylpropyl)-1-methylpyrazol-3-amine
CID 79778766

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline?
The IUPAC name of 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline (CID 153407955) is 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline.
What is the SMILES notation for 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline?
The canonical SMILES for 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline is CC1=NC(C)N(c2ccc(NCCCn3ccnc3)c(F)c2)C=C1.
What is the InChIKey of 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline?
The InChIKey is NVAQWXZTJSQNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5/c1-14-6-10-24(15(2)22-14)16-4-5-18(17(19)12-16)21-7-3-9-23-11-8-20-13-23/h4-6,8,10-13,15,21H,3,7,9H2,1-2H3.
What are the key properties of 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline?
4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline has a molecular weight of 327.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-(3-imidazol-1-ylpropyl)aniline is sourced from PubChem (CID 153407955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).