3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide

C18H21FN6O — CID 146370989

IUPAC3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide
SMILESCc1cc(C)nc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)n1
InChIInChI=1S/C18H21FN6O/c1-11-7-12(2)25-16(24-11)10-22-17(26)13-3-4-15(19)14(8-13)9-23-18-20-5-6-21-18/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,22,26)(H2,20,21,23)
InChIKeyVTHWXKRYNMVINZ-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.21
Rot. Bonds5

About 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide (PubChem CID 146370989) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide
PubChem CID146370989
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide
SMILESCc1cc(C)nc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)n1
InChIInChI=1S/C18H21FN6O/c1-11-7-12(2)25-16(24-11)10-22-17(26)13-3-4-15(19)14(8-13)9-23-18-20-5-6-21-18/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,22,26)(H2,20,21,23)
InChIKeyVTHWXKRYNMVINZ-UHFFFAOYSA-N
XLogP1.21
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide?
The IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide (CID 146370989) is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide?
The canonical SMILES for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide is Cc1cc(C)nc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)n1.
What is the InChIKey of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide?
The InChIKey is VTHWXKRYNMVINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O/c1-11-7-12(2)25-16(24-11)10-22-17(26)13-3-4-15(19)14(8-13)9-23-18-20-5-6-21-18/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,22,26)(H2,20,21,23).
What are the key properties of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide?
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide has a molecular weight of 356.41 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-fluorobenzamide is sourced from PubChem (CID 146370989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).