5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one

C17H20BrF2N3O4 — CID 11532439

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(NC[C@@H](O)CO)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C17H20BrF2N3O4/c1-9(2)23-16(26)14(18)15(22-17(23)21-6-12(25)7-24)27-8-10-3-4-11(19)5-13(10)20/h3-5,9,12,24-25H,6-8H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyQEQSKWBHCFOANW-GFCCVEGCSA-N
MW448.26 g/mol
LogP2.21
Rot. Bonds8

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one (PubChem CID 11532439) has the molecular formula C17H20BrF2N3O4 and a molecular weight of 448.26 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one
PubChem CID11532439
Molecular FormulaC17H20BrF2N3O4
Molecular Weight448.26 g/mol
Exact Mass447.06
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(NC[C@@H](O)CO)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C17H20BrF2N3O4/c1-9(2)23-16(26)14(18)15(22-17(23)21-6-12(25)7-24)27-8-10-3-4-11(19)5-13(10)20/h3-5,9,12,24-25H,6-8H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyQEQSKWBHCFOANW-GFCCVEGCSA-N
XLogP2.21
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one (CID 11532439) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(NC[C@@H](O)CO)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one?
The InChIKey is QEQSKWBHCFOANW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20BrF2N3O4/c1-9(2)23-16(26)14(18)15(22-17(23)21-6-12(25)7-24)27-8-10-3-4-11(19)5-13(10)20/h3-5,9,12,24-25H,6-8H2,1-2H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one has a molecular weight of 448.26 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 11532439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).