N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine

C22H31FN4O4 — CID 68784721

IUPACN-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(OC)cc(OC)n3)CC2)cc(OCC)c1F
InChIInChI=1S/C22H31FN4O4/c1-5-30-17-11-15(12-18(21(17)23)31-6-2)14-27-9-7-16(8-10-27)24-22-25-19(28-3)13-20(26-22)29-4/h11-13,16H,5-10,14H2,1-4H3,(H,24,25,26)
InChIKeyOAVKMCXHVXMCNW-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.51
Rot. Bonds10

About N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine

N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine (PubChem CID 68784721) has the molecular formula C22H31FN4O4 and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine
PubChem CID68784721
Molecular FormulaC22H31FN4O4
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC NameN-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(OC)cc(OC)n3)CC2)cc(OCC)c1F
InChIInChI=1S/C22H31FN4O4/c1-5-30-17-11-15(12-18(21(17)23)31-6-2)14-27-9-7-16(8-10-27)24-22-25-19(28-3)13-20(26-22)29-4/h11-13,16H,5-10,14H2,1-4H3,(H,24,25,26)
InChIKeyOAVKMCXHVXMCNW-UHFFFAOYSA-N
XLogP3.51
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine?
The IUPAC name of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine (CID 68784721) is N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine.
What is the SMILES notation for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine?
The canonical SMILES for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine is CCOc1cc(CN2CCC(Nc3nc(OC)cc(OC)n3)CC2)cc(OCC)c1F.
What is the InChIKey of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine?
The InChIKey is OAVKMCXHVXMCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O4/c1-5-30-17-11-15(12-18(21(17)23)31-6-2)14-27-9-7-16(8-10-27)24-22-25-19(28-3)13-20(26-22)29-4/h11-13,16H,5-10,14H2,1-4H3,(H,24,25,26).
What are the key properties of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine?
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine has a molecular weight of 434.51 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 68784721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).