N-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine

C20H22FN3O2S — CID 143331874

IUPACN-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine
SMILESCCc1ccc(Nc2nc(-c3ccc(COC)s3)nc(C)c2OC)c(F)c1
InChIInChI=1S/C20H22FN3O2S/c1-5-13-6-8-16(15(21)10-13)23-20-18(26-4)12(2)22-19(24-20)17-9-7-14(27-17)11-25-3/h6-10H,5,11H2,1-4H3,(H,22,23,24)
InChIKeyLXSQHESAFIRURE-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.11
Rot. Bonds7

About N-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine

N-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine (PubChem CID 143331874) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine
PubChem CID143331874
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine
SMILESCCc1ccc(Nc2nc(-c3ccc(COC)s3)nc(C)c2OC)c(F)c1
InChIInChI=1S/C20H22FN3O2S/c1-5-13-6-8-16(15(21)10-13)23-20-18(26-4)12(2)22-19(24-20)17-9-7-14(27-17)11-25-3/h6-10H,5,11H2,1-4H3,(H,22,23,24)
InChIKeyLXSQHESAFIRURE-UHFFFAOYSA-N
XLogP5.11
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine?
The IUPAC name of N-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine (CID 143331874) is N-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine?
The canonical SMILES for N-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine is CCc1ccc(Nc2nc(-c3ccc(COC)s3)nc(C)c2OC)c(F)c1.
What is the InChIKey of N-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine?
The InChIKey is LXSQHESAFIRURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-5-13-6-8-16(15(21)10-13)23-20-18(26-4)12(2)22-19(24-20)17-9-7-14(27-17)11-25-3/h6-10H,5,11H2,1-4H3,(H,22,23,24).
What are the key properties of N-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine?
N-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine has a molecular weight of 387.48 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-2-fluorophenyl)-5-methoxy-2-[5-(methoxymethyl)thiophen-2-yl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 143331874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).