N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine

C20H22FN3O2S — CID 175922419

IUPACN-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
SMILESCCOc1csc(-c2cc(NCCc3ccc(F)cc3OCC)ncn2)c1
InChIInChI=1S/C20H22FN3O2S/c1-3-25-16-10-19(27-12-16)17-11-20(24-13-23-17)22-8-7-14-5-6-15(21)9-18(14)26-4-2/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,22,23,24)
InChIKeyLGYYJKFGJTYHEU-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.80
Rot. Bonds9

About N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine

N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine (PubChem CID 175922419) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
PubChem CID175922419
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
SMILESCCOc1csc(-c2cc(NCCc3ccc(F)cc3OCC)ncn2)c1
InChIInChI=1S/C20H22FN3O2S/c1-3-25-16-10-19(27-12-16)17-11-20(24-13-23-17)22-8-7-14-5-6-15(21)9-18(14)26-4-2/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,22,23,24)
InChIKeyLGYYJKFGJTYHEU-UHFFFAOYSA-N
XLogP4.80
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine (CID 175922419) is N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine is CCOc1csc(-c2cc(NCCc3ccc(F)cc3OCC)ncn2)c1.
What is the InChIKey of N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine?
The InChIKey is LGYYJKFGJTYHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-3-25-16-10-19(27-12-16)17-11-20(24-13-23-17)22-8-7-14-5-6-15(21)9-18(14)26-4-2/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,22,23,24).
What are the key properties of N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine?
N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine has a molecular weight of 387.48 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 175922419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).