2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one

C21H29FN4O2 — CID 143212806

IUPAC2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one
SMILESC=Cc1ccc(COc2cc(=O)n(CC(C)C)c(NCCN(C)C)n2)c(F)c1
InChIInChI=1S/C21H29FN4O2/c1-6-16-7-8-17(18(22)11-16)14-28-19-12-20(27)26(13-15(2)3)21(24-19)23-9-10-25(4)5/h6-8,11-12,15H,1,9-10,13-14H2,2-5H3,(H,23,24)
InChIKeyXEIZWUHCJCKMNR-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.23
Rot. Bonds10

About 2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one

2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one (PubChem CID 143212806) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one
PubChem CID143212806
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one
SMILESC=Cc1ccc(COc2cc(=O)n(CC(C)C)c(NCCN(C)C)n2)c(F)c1
InChIInChI=1S/C21H29FN4O2/c1-6-16-7-8-17(18(22)11-16)14-28-19-12-20(27)26(13-15(2)3)21(24-19)23-9-10-25(4)5/h6-8,11-12,15H,1,9-10,13-14H2,2-5H3,(H,23,24)
InChIKeyXEIZWUHCJCKMNR-UHFFFAOYSA-N
XLogP3.23
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one (CID 143212806) is 2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one is C=Cc1ccc(COc2cc(=O)n(CC(C)C)c(NCCN(C)C)n2)c(F)c1.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one?
The InChIKey is XEIZWUHCJCKMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-6-16-7-8-17(18(22)11-16)14-28-19-12-20(27)26(13-15(2)3)21(24-19)23-9-10-25(4)5/h6-8,11-12,15H,1,9-10,13-14H2,2-5H3,(H,23,24).
What are the key properties of 2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one?
2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one has a molecular weight of 388.49 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-6-[(4-ethenyl-2-fluorophenyl)methoxy]-3-(2-methylpropyl)pyrimidin-4-one is sourced from PubChem (CID 143212806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).