1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid

C11H9BrFN3O3 — CID 91101148

IUPAC1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2ccc(F)cn2c(=O)c1Br
InChIInChI=1S/C11H9BrFN3O3/c1-5(14-11(18)19)9-8(12)10(17)16-4-6(13)2-3-7(16)15-9/h2-5,14H,1H3,(H,18,19)
InChIKeyHLNPEIXNUFOYAW-UHFFFAOYSA-N
MW330.11 g/mol
LogP1.92
Rot. Bonds2

About 1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid

1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid (PubChem CID 91101148) has the molecular formula C11H9BrFN3O3 and a molecular weight of 330.11 g/mol. Its IUPAC name is 1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid.

Molecular Properties

Compound Name1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid
PubChem CID91101148
Molecular FormulaC11H9BrFN3O3
Molecular Weight330.11 g/mol
Exact Mass328.98
IUPAC Name1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2ccc(F)cn2c(=O)c1Br
InChIInChI=1S/C11H9BrFN3O3/c1-5(14-11(18)19)9-8(12)10(17)16-4-6(13)2-3-7(16)15-9/h2-5,14H,1H3,(H,18,19)
InChIKeyHLNPEIXNUFOYAW-UHFFFAOYSA-N
XLogP1.92
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.11
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid?
The IUPAC name of 1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid (CID 91101148) is 1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid.
What is the SMILES notation for 1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid?
The canonical SMILES for 1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid is CC(NC(=O)O)c1nc2ccc(F)cn2c(=O)c1Br.
What is the InChIKey of 1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid?
The InChIKey is HLNPEIXNUFOYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O3/c1-5(14-11(18)19)9-8(12)10(17)16-4-6(13)2-3-7(16)15-9/h2-5,14H,1H3,(H,18,19).
What are the key properties of 1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid?
1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid has a molecular weight of 330.11 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethylcarbamic acid is sourced from PubChem (CID 91101148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).