2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine

C21H31FN6O3 — CID 68785912

IUPAC2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1cc(CN2CCC(Nc3nc(NC)nc(OC)n3)CC2)cc(OCC)c1F
InChIInChI=1S/C21H31FN6O3/c1-5-30-16-11-14(12-17(18(16)22)31-6-2)13-28-9-7-15(8-10-28)24-20-25-19(23-3)26-21(27-20)29-4/h11-12,15H,5-10,13H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyKAISJZQMWRIKGG-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.93
Rot. Bonds10

About 2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine

2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 68785912) has the molecular formula C21H31FN6O3 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID68785912
Molecular FormulaC21H31FN6O3
Molecular Weight434.52 g/mol
Exact Mass434.24
IUPAC Name2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1cc(CN2CCC(Nc3nc(NC)nc(OC)n3)CC2)cc(OCC)c1F
InChIInChI=1S/C21H31FN6O3/c1-5-30-16-11-14(12-17(18(16)22)31-6-2)13-28-9-7-15(8-10-28)24-20-25-19(23-3)26-21(27-20)29-4/h11-12,15H,5-10,13H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyKAISJZQMWRIKGG-UHFFFAOYSA-N
XLogP2.93
TPSA93.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 68785912) is 2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine is CCOc1cc(CN2CCC(Nc3nc(NC)nc(OC)n3)CC2)cc(OCC)c1F.
What is the InChIKey of 2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is KAISJZQMWRIKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6O3/c1-5-30-16-11-14(12-17(18(16)22)31-6-2)13-28-9-7-15(8-10-28)24-20-25-19(23-3)26-21(27-20)29-4/h11-12,15H,5-10,13H2,1-4H3,(H2,23,24,25,26,27).
What are the key properties of 2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 434.52 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 68785912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).