5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine

C21H21FN4O — CID 135246452

IUPAC5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine
SMILESC=CCN(C)c1ncc(Cc2ncccc2-c2ccc(F)cc2OC)cn1
InChIInChI=1S/C21H21FN4O/c1-4-10-26(2)21-24-13-15(14-25-21)11-19-17(6-5-9-23-19)18-8-7-16(22)12-20(18)27-3/h4-9,12-14H,1,10-11H2,2-3H3
InChIKeyYPPLXFADVMQZAN-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.90
Rot. Bonds7

About 5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine

5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine (PubChem CID 135246452) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine
PubChem CID135246452
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine
SMILESC=CCN(C)c1ncc(Cc2ncccc2-c2ccc(F)cc2OC)cn1
InChIInChI=1S/C21H21FN4O/c1-4-10-26(2)21-24-13-15(14-25-21)11-19-17(6-5-9-23-19)18-8-7-16(22)12-20(18)27-3/h4-9,12-14H,1,10-11H2,2-3H3
InChIKeyYPPLXFADVMQZAN-UHFFFAOYSA-N
XLogP3.90
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine?
The IUPAC name of 5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine (CID 135246452) is 5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine.
What is the SMILES notation for 5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine?
The canonical SMILES for 5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine is C=CCN(C)c1ncc(Cc2ncccc2-c2ccc(F)cc2OC)cn1.
What is the InChIKey of 5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine?
The InChIKey is YPPLXFADVMQZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-4-10-26(2)21-24-13-15(14-25-21)11-19-17(6-5-9-23-19)18-8-7-16(22)12-20(18)27-3/h4-9,12-14H,1,10-11H2,2-3H3.
What are the key properties of 5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine?
5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine has a molecular weight of 364.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]-N-methyl-N-prop-2-enylpyrimidin-2-amine is sourced from PubChem (CID 135246452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).