4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide

C22H25FN6O2 — CID 58295002

IUPAC4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide
SMILES[H]/N=C(\N)CCCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C22H25FN6O2/c1-15-4-6-16(7-5-15)13-28-20(26-12-2-3-19(24)25)27-21(30)29(22(28)31)14-17-8-10-18(23)11-9-17/h4-11H,2-3,12-14H2,1H3,(H3,24,25)(H,26,27,30)
InChIKeyQJZOFOQLRLABBU-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.08
Rot. Bonds9

About 4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide

4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide (PubChem CID 58295002) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide.

Molecular Properties

Compound Name4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide
PubChem CID58295002
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide
SMILES[H]/N=C(\N)CCCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C22H25FN6O2/c1-15-4-6-16(7-5-15)13-28-20(26-12-2-3-19(24)25)27-21(30)29(22(28)31)14-17-8-10-18(23)11-9-17/h4-11H,2-3,12-14H2,1H3,(H3,24,25)(H,26,27,30)
InChIKeyQJZOFOQLRLABBU-UHFFFAOYSA-N
XLogP2.08
TPSA118.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[1-[(4-Methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677472
1-Benzyl-4-(benzylamino)-5-methylpyrimidin-2-one
CID 155560175
1-(2-(5-Benzyl-1-(4-fluorobenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950301
3-[(4-Fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione
CID 58295005
4,5-Bis(benzylamino)-1-methyl-1h-imidazol-2(5h)-one
CID 155813960
6-[(4-methylbenzyl)amino]-3-propyl-1H-s-triazine-2,4-quinone
CID 16654715
(E)-1-benzyl-3-(3-(4-fluorobenzyl)-2-oxo-2,3-dihydroquinazolin-4(1H)-ylidene)urea
CID 18585012
4-benzyl-2-(3-fluoro-4-methylbenzyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56868770
6-[3-(Dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 155809932
6-[(1-Benzylpiperidin-4-yl)amino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 46869026
5-fluoro-4-[(2-fluorophenyl)methylamino]-2-oxo-N-propylpyrimidine-1-carboxamide
CID 58138332
(E)-N-benzyl-4-((dimethylamino)methyleneamino)-5-fluoro-2-oxopyrimidine-1(2H)-carboxamide
CID 58138381

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide?
The IUPAC name of 4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide (CID 58295002) is 4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide.
What is the SMILES notation for 4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide?
The canonical SMILES for 4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide is [H]/N=C(\N)CCCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(C)cc1.
What is the InChIKey of 4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide?
The InChIKey is QJZOFOQLRLABBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-15-4-6-16(7-5-15)13-28-20(26-12-2-3-19(24)25)27-21(30)29(22(28)31)14-17-8-10-18(23)11-9-17/h4-11H,2-3,12-14H2,1H3,(H3,24,25)(H,26,27,30).
What are the key properties of 4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide?
4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide has a molecular weight of 424.48 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]butanimidamide is sourced from PubChem (CID 58295002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).