2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine

C20H18F2N6 — CID 90158889

IUPAC2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
SMILESC#CCNc1nc(NCc2ccc(F)cc2)nc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C20H18F2N6/c1-2-11-23-18-26-19(24-12-14-3-7-16(21)8-4-14)28-20(27-18)25-13-15-5-9-17(22)10-6-15/h1,3-10H,11-13H2,(H3,23,24,25,26,27,28)
InChIKeyDZGRBSMCGRZDKE-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.42
Rot. Bonds8

About 2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine

2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 90158889) has the molecular formula C20H18F2N6 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
PubChem CID90158889
Molecular FormulaC20H18F2N6
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
SMILESC#CCNc1nc(NCc2ccc(F)cc2)nc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C20H18F2N6/c1-2-11-23-18-26-19(24-12-14-3-7-16(21)8-4-14)28-20(27-18)25-13-15-5-9-17(22)10-6-15/h1,3-10H,11-13H2,(H3,23,24,25,26,27,28)
InChIKeyDZGRBSMCGRZDKE-UHFFFAOYSA-N
XLogP3.42
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide
CID 71584376
N-[[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4,6-difluoropyrimidin-2-amine
CID 58757240
6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 56646931
4-[2-[(4-fluorophenyl)methyl]-2-propylhydrazinyl]-N-prop-2-ynyl-1,3,5-triazin-2-amine
CID 90158905
6-ethoxy-2-N-[(4-fluorophenyl)methyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80777450
2-N-[(4-fluorophenyl)methyl]-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916340
4-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 1133337
2-N-tert-butyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891399
N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine
CID 102536508
6-ethoxy-4-N-[(4-fluorophenyl)methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 58040288
N-[(4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64913971
4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112882820

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine (CID 90158889) is 2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine is C#CCNc1nc(NCc2ccc(F)cc2)nc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is DZGRBSMCGRZDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6/c1-2-11-23-18-26-19(24-12-14-3-7-16(21)8-4-14)28-20(27-18)25-13-15-5-9-17(22)10-6-15/h1,3-10H,11-13H2,(H3,23,24,25,26,27,28).
What are the key properties of 2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine?
2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 380.40 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 90158889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).