4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one

C13H13F2N3O — CID 135860490

IUPAC4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one
SMILESNCCc1cc(=O)[nH]c(Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C13H13F2N3O/c14-9-3-8(4-10(15)6-9)5-12-17-11(1-2-16)7-13(19)18-12/h3-4,6-7H,1-2,5,16H2,(H,17,18,19)
InChIKeyUOIBDLOPACFDKW-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.14
Rot. Bonds4

About 4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one

4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135860490) has the molecular formula C13H13F2N3O and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135860490
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one
SMILESNCCc1cc(=O)[nH]c(Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C13H13F2N3O/c14-9-3-8(4-10(15)6-9)5-12-17-11(1-2-16)7-13(19)18-12/h3-4,6-7H,1-2,5,16H2,(H,17,18,19)
InChIKeyUOIBDLOPACFDKW-UHFFFAOYSA-N
XLogP1.14
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one (CID 135860490) is 4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one is NCCc1cc(=O)[nH]c(Cc2cc(F)cc(F)c2)n1.
What is the InChIKey of 4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is UOIBDLOPACFDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O/c14-9-3-8(4-10(15)6-9)5-12-17-11(1-2-16)7-13(19)18-12/h3-4,6-7H,1-2,5,16H2,(H,17,18,19).
What are the key properties of 4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one?
4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 265.26 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135860490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).