5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one

C10H13BrF2N2O3 — CID 136842464

IUPAC5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(CCOCC(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C10H13BrF2N2O3/c1-17-4-6-9(11)10(16)15-8(14-6)2-3-18-5-7(12)13/h7H,2-5H2,1H3,(H,14,15,16)
InChIKeyNTUDANGYWJIYRH-UHFFFAOYSA-N
MW327.13 g/mol
LogP1.50
Rot. Bonds7

About 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one

5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136842464) has the molecular formula C10H13BrF2N2O3 and a molecular weight of 327.13 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID136842464
Molecular FormulaC10H13BrF2N2O3
Molecular Weight327.13 g/mol
Exact Mass326.01
IUPAC Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(CCOCC(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C10H13BrF2N2O3/c1-17-4-6-9(11)10(16)15-8(14-6)2-3-18-5-7(12)13/h7H,2-5H2,1H3,(H,14,15,16)
InChIKeyNTUDANGYWJIYRH-UHFFFAOYSA-N
XLogP1.50
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136035624
5-bromo-4-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136225090
5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136256642
5-bromo-4-(methoxymethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288763
5-iodo-4-(methoxymethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288764
2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136842435
4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842436
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one
CID 136842448
5-bromo-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842449
5-bromo-4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842458
5-bromo-4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842465
5-iodo-4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842466

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 136842464) is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one is COCc1nc(CCOCC(F)F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is NTUDANGYWJIYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF2N2O3/c1-17-4-6-9(11)10(16)15-8(14-6)2-3-18-5-7(12)13/h7H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 327.13 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).