7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one

C13H14BrF2N3O2 — CID 107485721

IUPAC7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN(CCO)CC(F)F)nc2ccc(Br)cn12
InChIInChI=1S/C13H14BrF2N3O2/c14-9-1-2-12-17-10(5-13(21)19(12)6-9)7-18(3-4-20)8-11(15)16/h1-2,5-6,11,20H,3-4,7-8H2
InChIKeyMVMFELYKRLODCB-UHFFFAOYSA-N
MW362.17 g/mol
LogP1.52
Rot. Bonds6

About 7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one

7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 107485721) has the molecular formula C13H14BrF2N3O2 and a molecular weight of 362.17 g/mol. Its IUPAC name is 7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID107485721
Molecular FormulaC13H14BrF2N3O2
Molecular Weight362.17 g/mol
Exact Mass361.02
IUPAC Name7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN(CCO)CC(F)F)nc2ccc(Br)cn12
InChIInChI=1S/C13H14BrF2N3O2/c14-9-1-2-12-17-10(5-13(21)19(12)6-9)7-18(3-4-20)8-11(15)16/h1-2,5-6,11,20H,3-4,7-8H2
InChIKeyMVMFELYKRLODCB-UHFFFAOYSA-N
XLogP1.52
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 107485721) is 7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN(CCO)CC(F)F)nc2ccc(Br)cn12.
What is the InChIKey of 7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MVMFELYKRLODCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3O2/c14-9-1-2-12-17-10(5-13(21)19(12)6-9)7-18(3-4-20)8-11(15)16/h1-2,5-6,11,20H,3-4,7-8H2.
What are the key properties of 7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 362.17 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 107485721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).