N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine

C20H26Cl2N4O3 — CID 22322257

IUPACN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine
SMILESCOc1cc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)nc(OC)n1
InChIInChI=1S/C20H26Cl2N4O3/c1-27-19-13-18(24-20(25-19)28-2)23-8-3-9-26-10-6-14(7-11-26)29-15-4-5-16(21)17(22)12-15/h4-5,12-14H,3,6-11H2,1-2H3,(H,23,24,25)
InChIKeyNOWGGYMOFSIVHA-UHFFFAOYSA-N
MW441.36 g/mol
LogP4.15
Rot. Bonds9

About N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine

N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine (PubChem CID 22322257) has the molecular formula C20H26Cl2N4O3 and a molecular weight of 441.36 g/mol. Its IUPAC name is N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine
PubChem CID22322257
Molecular FormulaC20H26Cl2N4O3
Molecular Weight441.36 g/mol
Exact Mass440.14
IUPAC NameN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine
SMILESCOc1cc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)nc(OC)n1
InChIInChI=1S/C20H26Cl2N4O3/c1-27-19-13-18(24-20(25-19)28-2)23-8-3-9-26-10-6-14(7-11-26)29-15-4-5-16(21)17(22)12-15/h4-5,12-14H,3,6-11H2,1-2H3,(H,23,24,25)
InChIKeyNOWGGYMOFSIVHA-UHFFFAOYSA-N
XLogP4.15
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine?
The IUPAC name of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine (CID 22322257) is N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine.
What is the SMILES notation for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine?
The canonical SMILES for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine is COc1cc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)nc(OC)n1.
What is the InChIKey of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine?
The InChIKey is NOWGGYMOFSIVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4O3/c1-27-19-13-18(24-20(25-19)28-2)23-8-3-9-26-10-6-14(7-11-26)29-15-4-5-16(21)17(22)12-15/h4-5,12-14H,3,6-11H2,1-2H3,(H,23,24,25).
What are the key properties of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine?
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine has a molecular weight of 441.36 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine is sourced from PubChem (CID 22322257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).