4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine

C18H17ClF2N6O — CID 1279298

IUPAC4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCNc1nc(NCc2ccccc2)nc(Nc2ccc(OC(F)(F)Cl)cc2)n1
InChIInChI=1S/C18H17ClF2N6O/c1-22-15-25-16(23-11-12-5-3-2-4-6-12)27-17(26-15)24-13-7-9-14(10-8-13)28-18(19,20)21/h2-10H,11H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyQBKWLXGKMXRJMK-UHFFFAOYSA-N
MW406.82 g/mol
LogP4.44
Rot. Bonds8

About 4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine

4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 1279298) has the molecular formula C18H17ClF2N6O and a molecular weight of 406.82 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine
PubChem CID1279298
Molecular FormulaC18H17ClF2N6O
Molecular Weight406.82 g/mol
Exact Mass406.11
IUPAC Name4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCNc1nc(NCc2ccccc2)nc(Nc2ccc(OC(F)(F)Cl)cc2)n1
InChIInChI=1S/C18H17ClF2N6O/c1-22-15-25-16(23-11-12-5-3-2-4-6-12)27-17(26-15)24-13-7-9-14(10-8-13)28-18(19,20)21/h2-10H,11H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyQBKWLXGKMXRJMK-UHFFFAOYSA-N
XLogP4.44
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine (CID 1279298) is 4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine is CNc1nc(NCc2ccccc2)nc(Nc2ccc(OC(F)(F)Cl)cc2)n1.
What is the InChIKey of 4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is QBKWLXGKMXRJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N6O/c1-22-15-25-16(23-11-12-5-3-2-4-6-12)27-17(26-15)24-13-7-9-14(10-8-13)28-18(19,20)21/h2-10H,11H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 406.82 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 1279298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).