N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine

C17H14F4N6 — CID 24821287

IUPACN-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1cnc(NCc2ccc(CNc3nccc(C(F)(F)F)n3)cc2)nc1
InChIInChI=1S/C17H14F4N6/c18-13-9-25-15(26-10-13)23-7-11-1-3-12(4-2-11)8-24-16-22-6-5-14(27-16)17(19,20)21/h1-6,9-10H,7-8H2,(H,22,24,27)(H,23,25,26)
InChIKeyYSWDXSRCALRCIK-UHFFFAOYSA-N
MW378.33 g/mol
LogP3.65
Rot. Bonds6

About N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 24821287) has the molecular formula C17H14F4N6 and a molecular weight of 378.33 g/mol. Its IUPAC name is N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID24821287
Molecular FormulaC17H14F4N6
Molecular Weight378.33 g/mol
Exact Mass378.12
IUPAC NameN-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1cnc(NCc2ccc(CNc3nccc(C(F)(F)F)n3)cc2)nc1
InChIInChI=1S/C17H14F4N6/c18-13-9-25-15(26-10-13)23-7-11-1-3-12(4-2-11)8-24-16-22-6-5-14(27-16)17(19,20)21/h1-6,9-10H,7-8H2,(H,22,24,27)(H,23,25,26)
InChIKeyYSWDXSRCALRCIK-UHFFFAOYSA-N
XLogP3.65
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 24821287) is N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine is Fc1cnc(NCc2ccc(CNc3nccc(C(F)(F)F)n3)cc2)nc1.
What is the InChIKey of N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is YSWDXSRCALRCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N6/c18-13-9-25-15(26-10-13)23-7-11-1-3-12(4-2-11)8-24-16-22-6-5-14(27-16)17(19,20)21/h1-6,9-10H,7-8H2,(H,22,24,27)(H,23,25,26).
What are the key properties of N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 378.33 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 24821287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).