N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine

C22H31FN4O2 — CID 68781396

IUPACN-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ncc(CC)cn3)CC2)c(F)c(OCC)c1
InChIInChI=1S/C22H31FN4O2/c1-4-16-13-24-22(25-14-16)26-18-7-9-27(10-8-18)15-17-11-19(28-5-2)12-20(21(17)23)29-6-3/h11-14,18H,4-10,15H2,1-3H3,(H,24,25,26)
InChIKeyKKZIOAMUEPBNFG-UHFFFAOYSA-N
MW402.51 g/mol
LogP4.05
Rot. Bonds9

About N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine

N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine (PubChem CID 68781396) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
PubChem CID68781396
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC NameN-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ncc(CC)cn3)CC2)c(F)c(OCC)c1
InChIInChI=1S/C22H31FN4O2/c1-4-16-13-24-22(25-14-16)26-18-7-9-27(10-8-18)15-17-11-19(28-5-2)12-20(21(17)23)29-6-3/h11-14,18H,4-10,15H2,1-3H3,(H,24,25,26)
InChIKeyKKZIOAMUEPBNFG-UHFFFAOYSA-N
XLogP4.05
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine?
The IUPAC name of N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine (CID 68781396) is N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine.
What is the SMILES notation for N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine?
The canonical SMILES for N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine is CCOc1cc(CN2CCC(Nc3ncc(CC)cn3)CC2)c(F)c(OCC)c1.
What is the InChIKey of N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine?
The InChIKey is KKZIOAMUEPBNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-4-16-13-24-22(25-14-16)26-18-7-9-27(10-8-18)15-17-11-19(28-5-2)12-20(21(17)23)29-6-3/h11-14,18H,4-10,15H2,1-3H3,(H,24,25,26).
What are the key properties of N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine?
N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine has a molecular weight of 402.51 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine is sourced from PubChem (CID 68781396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).