2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine

C21H28FN3O4 — CID 173143470

IUPAC2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(C2CCCCN2Cc2ccc(OC)c(OCCF)c2)n1
InChIInChI=1S/C21H28FN3O4/c1-26-17-8-7-15(12-18(17)29-11-9-22)14-25-10-5-4-6-16(25)21-23-19(27-2)13-20(24-21)28-3/h7-8,12-13,16H,4-6,9-11,14H2,1-3H3
InChIKeyFFBYMMQJTYYBMM-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.58
Rot. Bonds9

About 2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine

2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine (PubChem CID 173143470) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine.

Molecular Properties

Compound Name2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine
PubChem CID173143470
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(C2CCCCN2Cc2ccc(OC)c(OCCF)c2)n1
InChIInChI=1S/C21H28FN3O4/c1-26-17-8-7-15(12-18(17)29-11-9-22)14-25-10-5-4-6-16(25)21-23-19(27-2)13-20(24-21)28-3/h7-8,12-13,16H,4-6,9-11,14H2,1-3H3
InChIKeyFFBYMMQJTYYBMM-UHFFFAOYSA-N
XLogP3.58
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine?
The IUPAC name of 2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine (CID 173143470) is 2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine.
What is the SMILES notation for 2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine?
The canonical SMILES for 2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine is COc1cc(OC)nc(C2CCCCN2Cc2ccc(OC)c(OCCF)c2)n1.
What is the InChIKey of 2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine?
The InChIKey is FFBYMMQJTYYBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-26-17-8-7-15(12-18(17)29-11-9-22)14-25-10-5-4-6-16(25)21-23-19(27-2)13-20(24-21)28-3/h7-8,12-13,16H,4-6,9-11,14H2,1-3H3.
What are the key properties of 2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine?
2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine has a molecular weight of 405.47 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-2-yl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 173143470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).