5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one

C11H13BrN4O2 — CID 137005380

IUPAC5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCCn1nccc1-c1nc(COC)c(Br)c(=O)[nH]1
InChIInChI=1S/C11H13BrN4O2/c1-3-16-8(4-5-13-16)10-14-7(6-18-2)9(12)11(17)15-10/h4-5H,3,6H2,1-2H3,(H,14,15,17)
InChIKeyWAYYZJFGHAXNNA-UHFFFAOYSA-N
MW313.16 g/mol
LogP1.56
Rot. Bonds4

About 5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one

5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 137005380) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID137005380
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCCn1nccc1-c1nc(COC)c(Br)c(=O)[nH]1
InChIInChI=1S/C11H13BrN4O2/c1-3-16-8(4-5-13-16)10-14-7(6-18-2)9(12)11(17)15-10/h4-5H,3,6H2,1-2H3,(H,14,15,17)
InChIKeyWAYYZJFGHAXNNA-UHFFFAOYSA-N
XLogP1.56
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 137005380) is 5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one is CCn1nccc1-c1nc(COC)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is WAYYZJFGHAXNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c1-3-16-8(4-5-13-16)10-14-7(6-18-2)9(12)11(17)15-10/h4-5H,3,6H2,1-2H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one?
5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 313.16 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137005380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).