N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine

C21H22FN3O3 — CID 56575808

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine
SMILESCOc1ccc(CCN(C)c2nccc(Oc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H22FN3O3/c1-25(13-11-15-4-9-18(26-2)19(14-15)27-3)21-23-12-10-20(24-21)28-17-7-5-16(22)6-8-17/h4-10,12,14H,11,13H2,1-3H3
InChIKeyLBXOBVMCDCTBIU-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.10
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine (PubChem CID 56575808) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine
PubChem CID56575808
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine
SMILESCOc1ccc(CCN(C)c2nccc(Oc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H22FN3O3/c1-25(13-11-15-4-9-18(26-2)19(14-15)27-3)21-23-12-10-20(24-21)28-17-7-5-16(22)6-8-17/h4-10,12,14H,11,13H2,1-3H3
InChIKeyLBXOBVMCDCTBIU-UHFFFAOYSA-N
XLogP4.10
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine (CID 56575808) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine is COc1ccc(CCN(C)c2nccc(Oc3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine?
The InChIKey is LBXOBVMCDCTBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-25(13-11-15-4-9-18(26-2)19(14-15)27-3)21-23-12-10-20(24-21)28-17-7-5-16(22)6-8-17/h4-10,12,14H,11,13H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine has a molecular weight of 383.42 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 56575808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).